Ethyl (phenylsulfonyl)acetate C10H12O4S structure

C10H12O4S structure
Molecular Formula C10H12O4S
Average mass 228.265 Da
Density 1.2±0.1 g/cm3
Boiling Point 384.7±34.0 °C at 760 mmHg
Flash Point 186.5±25.7 °C
Molar Refractivity 55.9±0.4 cm3
Polarizability 22.2±0.5 10-24cm3
Surface Tension 42.0±3.0 dyne/cm
Molar Volume 184.2±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 384.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±25.7 °C
Index of Refraction: 1.519
Molar Refractivity: 55.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 126.94
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 126.94
Polar Surface Area: 69 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 184.2±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) = 0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.41E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000213 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4854
 log Kow used: 0.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9985.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (KowWin est)
 Log Kaw used: -6.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.733
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9411
 Biowin2 (Non-Linear Model) : 0.9965
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8570 (weeks )
 Biowin4 (Primary Survey Model) : 3.7523 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5171
 Biowin6 (MITI Non-Linear Model): 0.4654
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7214
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0284 Pa (0.000213 mm Hg)
 Log Koa (Koawin est ): 7.733
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000106 
 Octanol/air (Koa) model: 1.33E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0038 
 Mackay model : 0.00838 
 Octanol/air (Koa) model: 0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3370 E-12 cm3/molecule-sec
 Half-Life = 2.466 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.595 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 118.5
 Log Koc: 2.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.356E+000 L/mol-sec
 Kb Half-Life at pH 8: 2.390 days 
 Kb Half-Life at pH 7: 23.905 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (estimated)

 Volatilization from Water:
 Henry LC: 3.94E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.245E+005 hours (9355 days)
 Half-Life from Model Lake : 2.449E+006 hours (1.021E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0875 59.2 1000 
 Water 35.2 360 1000 
 Soil 64.6 720 1000 
 Sediment 0.0698 3.24e+003 0 
 Persistence Time: 598 hr




 

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