Methyl Phenyl Disulfide C7H8S2 structure

C7H8S2 structure
Molecular Formula C7H8S2
Average mass 156.268 Da
Density 1.2±0.1 g/cm3
Boiling Point 215.0±13.0 °C at 760 mmHg
Flash Point 112.4±21.4 °C
Molar Refractivity 47.4±0.4 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 45.1±5.0 dyne/cm
Molar Volume 134.4±5.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 215.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 112.4±21.4 °C
Index of Refraction: 1.623
Molar Refractivity: 47.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.33
ACD/KOC (pH 5.5): 1347.42
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.33
ACD/KOC (pH 7.4): 1347.42
Polar Surface Area: 51 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 134.4±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) = 3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 242.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 9.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0397 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 163.5
 log Kow used: 3.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.42E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.992E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.09 (KowWin est)
 Log Kaw used: -2.005 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.095
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8012
 Biowin2 (Non-Linear Model) : 0.9301
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8759 (weeks )
 Biowin4 (Primary Survey Model) : 3.6272 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2888
 Biowin6 (MITI Non-Linear Model): 0.2034
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4975
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6516
 BioHC Half-Life (days) : 4.4838

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.09 Pa (0.0382 mm Hg)
 Log Koa (Koawin est ): 5.095
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.89E-007 
 Octanol/air (Koa) model: 3.05E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.13E-005 
 Mackay model : 4.71E-005 
 Octanol/air (Koa) model: 2.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 238.6315 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.538 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.42E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 955
 Log Koc: 2.980 

 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 = 1.679 (BCF = 47.79)
 log Kow used: 3.09 (estimated)

 Volatilization from Water:
 Henry LC: 0.000242 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.3 hours
 Half-Life from Model Lake : 151.7 hours (6.322 days)

 Removal In Wastewater Treatment:
 Total removal: 15.94 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 6.04 percent
 Total to Air: 9.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.178 1.08 1000 
 Water 20.5 360 1000 
 Soil 78.9 720 1000 
 Sediment 0.407 3.24e+003 0 
 Persistence Time: 396 hr




 

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