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




 

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