benzyl mesylate C8H10O3S structure

Flashcard maker : Jacob Patel

C8H10O3S structure
Molecular Formula C8H10O3S
Average mass 186.228 Da
Density 1.2±0.1 g/cm3
Boiling Point 341.8±21.0 °C at 760 mmHg
Flash Point 160.5±22.1 °C
Molar Refractivity 46.6±0.4 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 44.6±3.0 dyne/cm
Molar Volume 149.6±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 341.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 160.5±22.1 °C
Index of Refraction: 1.535
Molar Refractivity: 46.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.61
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.61
Polar Surface Area: 52 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 149.6±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) = 1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 75.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000711 (Modified Grain method)
 Subcooled liquid VP: 0.00214 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): 6513
 log Kow used: 1.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5203.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.25E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.675E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (KowWin est)
 Log Kaw used: -4.877 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.927
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7870
 Biowin2 (Non-Linear Model) : 0.8969
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8096 (weeks )
 Biowin4 (Primary Survey Model) : 3.5839 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1439
 Biowin6 (MITI Non-Linear Model): 0.0867
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4902
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.285 Pa (0.00214 mm Hg)
 Log Koa (Koawin est ): 5.927
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.05E-005 
 Octanol/air (Koa) model: 2.07E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00038 
 Mackay model : 0.00084 
 Octanol/air (Koa) model: 1.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.6349 E-12 cm3/molecule-sec
 Half-Life = 1.898 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.778 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 489.3
 Log Koc: 2.690 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.108 (BCF = 1.283)
 log Kow used: 1.05 (estimated)

 Volatilization from Water:
 Henry LC: 3.25E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2460 hours (102.5 days)
 Half-Life from Model Lake : 2.695E+004 hours (1123 days)

 Removal In Wastewater Treatment:
 Total removal: 1.91 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.5 45.6 1000 
 Water 39.8 360 1000 
 Soil 57.6 720 1000 
 Sediment 0.0806 3.24e+003 0 
 Persistence Time: 426 hr




 

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