2-(Carbomethoxy)thiophene C6H6O2S structure

C6H6O2S structure
Molecular Formula C6H6O2S
Average mass 142.176 Da
Density 1.2±0.1 g/cm3
Boiling Point 200.2±13.0 °C at 760 mmHg
Flash Point 74.9±19.8 °C
Molar Refractivity 36.4±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 40.8±3.0 dyne/cm
Molar Volume 116.8±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 200.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.9±19.8 °C
Index of Refraction: 1.536
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.83
ACD/KOC (pH 5.5): 262.60
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.83
ACD/KOC (pH 7.4): 262.60
Polar Surface Area: 55 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 116.8±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) = 1.65
 Log Kow (Exper. database match) = 1.83
 Exper. Ref: Yamagami,C & Masaki,Y (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.271 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2244
 log Kow used: 1.83 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9109.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.89E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.259E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.83 (exp database)
 Log Kaw used: -3.112 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.942
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8540
 Biowin2 (Non-Linear Model) : 0.9938
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0252 (weeks )
 Biowin4 (Primary Survey Model) : 3.8716 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6580
 Biowin6 (MITI Non-Linear Model): 0.7768
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6421
 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): 33.2 Pa (0.249 mm Hg)
 Log Koa (Koawin est ): 4.942
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.04E-008 
 Octanol/air (Koa) model: 2.15E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.26E-006 
 Mackay model : 7.23E-006 
 Octanol/air (Koa) model: 1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.2794 E-12 cm3/molecule-sec
 Half-Life = 3.262 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 39.139 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.25E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.04
 Log Koc: 1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
 Kb Half-Life at pH 8: 200.670 days 
 Kb Half-Life at pH 7: 5.494 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.709 (BCF = 5.118)
 log Kow used: 1.83 (expkow database)

 Volatilization from Water:
 Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 38.15 hours (1.59 days)
 Half-Life from Model Lake : 516.2 hours (21.51 days)

 Removal In Wastewater Treatment:
 Total removal: 3.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.00 percent
 Total to Air: 1.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5 78.3 1000 
 Water 32.8 360 1000 
 Soil 62.1 720 1000 
 Sediment 0.0979 3.24e+003 0 
 Persistence Time: 400 hr




 

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