Benzyl dithiobenzoate C14H12S2 structure

C14H12S2 structure
Molecular Formula C14H12S2
Average mass 244.375 Da
Density 1.2±0.1 g/cm3
Boiling Point 372.9±35.0 °C at 760 mmHg
Flash Point 179.3±25.9 °C
Molar Refractivity 76.0±0.3 cm3
Polarizability 30.1±0.5 10-24cm3
Surface Tension 56.0±3.0 dyne/cm
Molar Volume 203.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 179.3±25.9 °C
Index of Refraction: 1.670
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 898.52
ACD/KOC (pH 5.5): 4526.22
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 898.52
ACD/KOC (pH 7.4): 4526.22
Polar Surface Area: 57 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 203.5±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) = 4.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 366.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 113.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.18E-006 (Modified Grain method)
Subcooled liquid VP: 5.37E-005 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): 7.352
log Kow used: 4.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6512 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.28E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.140E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (KowWin est)
Log Kaw used: -3.873 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8874
Biowin2 (Non-Linear Model) : 0.9584
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5049 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0116
Biowin6 (MITI Non-Linear Model): 0.0307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3108
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00716 Pa (5.37E-005 mm Hg)
Log Koa (Koawin est ): 8.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000419 
Octanol/air (Koa) model: 2.53E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0149 
Mackay model : 0.0324 
Octanol/air (Koa) model: 0.00202 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1260 E-12 cm3/molecule-sec
Half-Life = 0.590 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5043
Log Koc: 3.703 
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 = 2.491 (BCF = 309.4)
log Kow used: 4.14 (estimated)
Volatilization from Water:
Henry LC: 3.28E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 280.6 hours (11.69 days)
Half-Life from Model Lake : 3193 hours (133 days)
Removal In Wastewater Treatment:
Total removal: 36.93 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 36.44 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.496 14.2 1000 
Water 16.3 900 1000 
Soil 77.8 1.8e+003 1000 
Sediment 5.35 8.1e+003 0 
Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site

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