ChemSpider 2D Image | 3-benzylsulfanylthiocarbonylsulfanyl-propionic acid | C11H12O2S3

3-benzylsulfanylthiocarbonylsulfanyl-propionic acid

  • Molecular FormulaC11H12O2S3
  • Average mass272.407 Da
  • Monoisotopic mass271.999939 Da
  • ChemSpider ID17218966

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{[(Benzylsulfanyl)carbonothioyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
3-{[(Benzylsulfanyl)carbonothioyl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
3-{[(benzylsulfanyl)methanethioyl]sulfanyl}propanoic acid
3-benzylsulfanylthiocarbonylsulfanyl-propionic acid
497931-76-7 [RN]
Acide 3-{[(benzylsulfanyl)carbonothioyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[[(phenylmethyl)thio]thioxomethyl]thio]- [ACD/Index Name]
3-([(benzylthio)carbonothioyl]thio)propanoic acid
3-(benzylsulfanyl thiocarbonylsulfanyl) propionic acid
3-(benzylsulfanylthiocarbonylsulfanyl) propionic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 500.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 256.5±27.1 °C
Index of Refraction: 1.671
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 4.87
ACD/KOC (pH 5.5): 40.68
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 199.3±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.53E-006 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):  6556
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  686.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -9.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8186
   Biowin2 (Non-Linear Model)     :   0.8296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1671
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  0.000337 Pa (2.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00889 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.243 
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8727 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.86
      Log Koc:  1.856 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.258E+008  hours   (9.407E+006 days)
    Half-Life from Model Lake : 2.463E+009  hours   (1.026E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000135        9.92         1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr




                    

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