4-Mercaptobenzoic acid C7H6O2S structure

C7H6O2S structure
Molecular Formula C7H6O2S
Average mass 154.186 Da
Density 1.3±0.1 g/cm3
Boiling Point 314.3±25.0 °C at 760 mmHg
Flash Point 143.9±23.2 °C
Molar Refractivity 41.4±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 59.3±3.0 dyne/cm
Molar Volume 114.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 314.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 143.9±23.2 °C
Index of Refraction: 1.642
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 20.55
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 114.6±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) = 2.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 302.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000452 (Modified Grain method)
Subcooled liquid VP: 0.00173 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): 467.1
log Kow used: 2.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 224.19 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.05E-008 atm-m3/mole
Group Method: 2.87E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.963E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.57 (KowWin est)
Log Kaw used: -6.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.937
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8510
Biowin2 (Non-Linear Model) : 0.9624
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9463 (weeks )
Biowin4 (Primary Survey Model) : 3.6330 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6633
Biowin6 (MITI Non-Linear Model): 0.7311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7199
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): 0.231 Pa (0.00173 mm Hg)
Log Koa (Koawin est ): 8.937
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-005 
Octanol/air (Koa) model: 0.000212 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00047 
Mackay model : 0.00104 
Octanol/air (Koa) model: 0.0167 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.7110 E-12 cm3/molecule-sec
Half-Life = 2.270 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.245 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 23.47
Log Koc: 1.371 
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: 2.57 (estimated)
Volatilization from Water:
Henry LC: 2.87E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.533E+005 hours (1.055E+004 days)
Half-Life from Model Lake : 2.763E+006 hours (1.151E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.21 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 0.0507 54.5 1000 
Water 18.4 360 1000 
Soil 81.4 720 1000 
Sediment 0.144 3.24e+003 0 
Persistence Time: 749 hr

Click to predict properties on the Chemicalize site

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