Stream kow

     
Molecular FormulaC11H10O4S Average mass238.260 da Monoisotopic mass238.029984 da bommobile.vn ID17315901


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- Double-bond stereo


More details:

Systematic name

(3E)-4-(2-Methoxyphenyl)-2-oxo-4-sulfanyl-3-butenoic acid

SMILES

COc1ccccc1/C(=CC(=O)C(=O)O)/S

Cite this record

CSID:17315901, http://www.bommobile.vn/Chemical-Structure.17315901.html (accessed 07:55, Nov 25, 2022)


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Density: 1.3±0.1 g/cm3
Boiling Point: 394.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 192.1±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0



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ACD/LogP: 2.48
ACD/LogD (pH 5.5): -2.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 180.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.69 (Adapted Stein & Brown method) Melting Pt (deg C): 143.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-007 (Modified Grain method) Subcooled liquid VP: 1.4E-005 milimet Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2923 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1393.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) : Bond Method : 3.62E-013 atm-m3/mole Group Method: Incomplete Henrys LC : 9.524E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 1.60 (KowWin est) Log Kaw used: -10.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8387 Biowin2 (Non-Linear Model) : 0.9253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9791 (weeks ) Biowin4 (Primary Survey Model) : 3.9667 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4192 Biowin6 (MITI Non-Linear Model): 0.2031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6661 Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption khổng lồ aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 0.00187 pa (1.4E-005 milimet Hg) Log Koa (Koawin est ): 12.430 Kp (particle/gas partition coef. (m3/ug)): Mackay mã sản phẩm : 0.00161 Octanol/air (Koa) model: 0.661 Fraction sorbed khổng lồ airborne particulates (phi): Junge-Pankow mã sản phẩm : 0.0549 Mackay model : 0.114 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.4818 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed khổng lồ airborne particulates (phi): 0.0844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.16 Log Koc: 1.048 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 3.62E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from mã sản phẩm River: 2.496E+009 hours (1.04E+008 days) Half-Life from model Lake : 2.723E+010 hours (1.135E+009 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) màn chơi III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.96e-006 2.47 1000 Water 27.8 360 1000 Soil 72.1 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 663 hr

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