4-Methylthio benzoic acid C8H8O2S structure

C8H8O2S structure
Molecular Formula C8H8O2S
Average mass 168.213 Da
Density 1.3±0.1 g/cm3
Boiling Point 319.0±25.0 °C at 760 mmHg
Flash Point 146.7±23.2 °C
Molar Refractivity 45.7±0.4 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 54.4±5.0 dyne/cm
Molar Volume 131.3±5.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 319.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 146.7±23.2 °C
Index of Refraction: 1.613
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 42.11
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 63 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 131.3±5.0 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) = 2.48
 Log Kow (Exper. database match) = 2.74
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 310.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.92E-005 (Modified Grain method)
 MP (exp database): 193-196 deg C
 Subcooled liquid VP: 0.00112 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): 286.6
 log Kow used: 2.74 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 230.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.16E-009 atm-m3/mole
 Group Method: 2.18E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.74 (exp database)
 Log Kaw used: -6.889 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.629
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8443
 Biowin2 (Non-Linear Model) : 0.9545
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9153 (weeks )
 Biowin4 (Primary Survey Model) : 3.6128 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6220
 Biowin6 (MITI Non-Linear Model): 0.6490
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6404
 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): 0.149 Pa (0.00112 mm Hg)
 Log Koa (Koawin est ): 9.629
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.01E-005 
 Octanol/air (Koa) model: 0.00104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000725 
 Mackay model : 0.0016 
 Octanol/air (Koa) model: 0.0771 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2354 E-12 cm3/molecule-sec
 Half-Life = 1.715 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.584 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.35
 Log Koc: 1.657 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.74 (expkow database)

 Volatilization from Water:
 Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.483E+005 hours (1.451E+004 days)
 Half-Life from Model Lake : 3.8E+006 hours (1.583E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 4.00 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.89 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 0.0385 41.2 1000 
 Water 17.7 360 1000 
 Soil 82.1 720 1000 
 Sediment 0.185 3.24e+003 0 
 Persistence Time: 758 hr




 

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