Dimethyl 3,3′-Dithiodipropionate C8H14O4S2 structure

C8H14O4S2 structure
Molecular Formula C8H14O4S2
Average mass 238.324 Da
Density 1.2±0.1 g/cm3
Boiling Point 325.0±27.0 °C at 760 mmHg
Flash Point 150.5±11.7 °C
Molar Refractivity 58.7±0.3 cm3
Polarizability 23.3±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 195.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.0±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.5±11.7 °C
Index of Refraction: 1.512
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.24
ACD/KOC (pH 5.5): 350.92
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.24
ACD/KOC (pH 7.4): 350.92
Polar Surface Area: 103 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 195.5±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) = 1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 289.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00338 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 608.5
 log Kow used: 1.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 731.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.742E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.94 (KowWin est)
 Log Kaw used: -6.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.246
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9824
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9529 (weeks )
 Biowin4 (Primary Survey Model) : 3.9618 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8891
 Biowin6 (MITI Non-Linear Model): 0.9085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1246
 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): 0.451 Pa (0.00338 mm Hg)
 Log Koa (Koawin est ): 8.246
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-006 
 Octanol/air (Koa) model: 4.33E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00024 
 Mackay model : 0.000532 
 Octanol/air (Koa) model: 0.00345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 244.0691 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.526 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000386 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 37.09
 Log Koc: 1.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.160E-001 L/mol-sec
 Kb Half-Life at pH 8: 37.141 days 
 Kb Half-Life at pH 7: 1.017 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.791 (BCF = 6.184)
 log Kow used: 1.94 (estimated)

 Volatilization from Water:
 Henry LC: 1.21E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.47E+004 hours (3112 days)
 Half-Life from Model Lake : 8.15E+005 hours (3.396E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.10 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 0.0795 1.05 1000 
 Water 29.3 360 1000 
 Soil 70.5 720 1000 
 Sediment 0.0972 3.24e+003 0 
 Persistence Time: 483 hr




 

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