ChemSpider 2D Image | S,S'-{1,2-Ethanediylbis[imino(2-oxo-2,1-ethanediyl)]} dibenzenecarbothioate | C20H20N2O4S2

S,S'-{1,2-Ethanediylbis[imino(2-oxo-2,1-ethanediyl)]} dibenzenecarbothioate

  • Molecular FormulaC20H20N2O4S2
  • Average mass416.514 Da
  • Monoisotopic mass416.086456 Da
  • ChemSpider ID164884

More details:






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

Benzenecarbothioic acid, S,S'-[1,2-ethanediylbis[imino(2-oxo-2,1-ethanediyl)]] ester [ACD/Index Name]
Dibenzènecarbothioate de S,S'-{1,2-éthanediylbis[imino(2-oxo-2,1-éthanediyle)]} [French] [ACD/IUPAC Name]
S,S'-{1,2-Ethandiylbis[imino(2-oxo-2,1-ethandiyl)]}-dibenzolcarbothioat [German] [ACD/IUPAC Name]
S,S'-{1,2-Ethanediylbis[imino(2-oxo-2,1-ethanediyl)]} dibenzenecarbothioate [ACD/IUPAC Name]
75948-92-4 [RN]
Bbmaeda
Benzenecarbothioic acid, 2-(((3α,5β)-3-hydroxy-7,24-dioxocholan-24-yl)amino)-, (SP-4-2)-
N,N-BIS(S-BENZOYLMERCAPTOACETAMIDO)ETHYLENEDIAMINE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.6±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.12
ACD/KOC (pH 5.5): 407.70
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.12
ACD/KOC (pH 7.4): 407.70
Polar Surface Area: 143 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 319.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.21E-012 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):  350.7
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1170.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -16.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2257
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2143  (months      )
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0061
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7136
 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):  1.61E-010 Pa (1.21E-012 mm Hg)
  Log Koa (Koawin est  ): 17.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+004 
       Octanol/air (Koa) model:  1.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7193 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3647
      Log Koc:  3.562 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.464E+015  hours   (1.027E+014 days)
    Half-Life from Model Lake : 2.688E+016  hours   (1.12E+015 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       8.11e-006       8.09         1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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