2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid C17H32O2S3 structure

C17H32O2S3 structure
Molecular Formula C17H32O2S3
Average mass 364.630 Da
Density 1.1±0.1 g/cm3
Boiling Point 506.0±29.0 °C at 760 mmHg
Flash Point 259.8±24.3 °C
Molar Refractivity 105.6±0.3 cm3
Polarizability 41.9±0.5 10-24cm3
Surface Tension 45.2±3.0 dyne/cm
Molar Volume 336.8±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 259.8±24.3 °C
Index of Refraction: 1.540
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 967.92
ACD/KOC (pH 5.5): 879.38
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 77.58
ACD/KOC (pH 7.4): 70.48
Polar Surface Area: 120 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 336.8±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) = 5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 464.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.98E-009 (Modified Grain method)
 Subcooled liquid VP: 2.12E-007 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): 0.6201
 log Kow used: 5.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.22128 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters-acid
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.59E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.079E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.04 (KowWin est)
 Log Kaw used: -7.187 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.227
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5711
 Biowin2 (Non-Linear Model) : 0.1970
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8442 (weeks )
 Biowin4 (Primary Survey Model) : 3.8229 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4210
 Biowin6 (MITI Non-Linear Model): 0.1565
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4181
 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): 2.83E-005 Pa (2.12E-007 mm Hg)
 Log Koa (Koawin est ): 12.227
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.106 
 Octanol/air (Koa) model: 0.414 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.793 
 Mackay model : 0.895 
 Octanol/air (Koa) model: 0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.2489 E-12 cm3/molecule-sec
 Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.710 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1999
 Log Koc: 3.301 

 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 = 0.750 (BCF = 5.623)
 log Kow used: 5.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.031E+005 hours (2.93E+004 days)
 Half-Life from Model Lake : 7.671E+006 hours (3.196E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 78.93 percent
 Total biodegradation: 0.69 percent
 Total sludge adsorption: 78.25 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 0.113 9.42 1000 
 Water 13.4 360 1000 
 Soil 69.9 720 1000 
 Sediment 16.6 3.24e+003 0 
 Persistence Time: 836 hr




 

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