3-Methoxybenzenethiol C7H8OS structure

C7H8OS structure
Molecular Formula C7H8OS
Average mass 140.203 Da
Density 1.1±0.1 g/cm3
Boiling Point 223.5±13.0 °C at 760 mmHg
Flash Point 96.1±0.0 °C
Molar Refractivity 41.1±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 37.8±3.0 dyne/cm
Molar Volume 126.0±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 223.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 32.46
ACD/KOC (pH 5.5): 405.03
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 3.11
ACD/KOC (pH 7.4): 38.78
Polar Surface Area: 48 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 126.0±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) = 2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.104 (Mean VP of Antoine & Grain methods)
 BP (exp database): 224.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 362.7
 log Kow used: 2.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 134.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.09E-005 atm-m3/mole
 Group Method: 2.74E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.290E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.77 (KowWin est)
 Log Kaw used: -2.898 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.668
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8127
 Biowin2 (Non-Linear Model) : 0.9632
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8312 (weeks )
 Biowin4 (Primary Survey Model) : 3.7226 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5236
 Biowin6 (MITI Non-Linear Model): 0.5747
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5528
 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): 13 Pa (0.0973 mm Hg)
 Log Koa (Koawin est ): 5.668
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.31E-007 
 Octanol/air (Koa) model: 1.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.35E-006 
 Mackay model : 1.85E-005 
 Octanol/air (Koa) model: 9.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 125.6599 E-12 cm3/molecule-sec
 Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.021 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 190.8
 Log Koc: 2.280 

 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 = 1.430 (BCF = 26.92)
 log Kow used: 2.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.000274 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.738 hours
 Half-Life from Model Lake : 140.1 hours (5.836 days)

 Removal In Wastewater Treatment:
 Total removal: 14.95 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.75 percent
 Total to Air: 11.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.39 2.04 1000 
 Water 22.4 360 1000 
 Soil 77 720 1000 
 Sediment 0.246 3.24e+003 0 
 Persistence Time: 363 hr




 

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