ChemSpider 2D Image | S-(1,2-Dichlorovinyl)glutathione | C12H17Cl2N3O6S

S-(1,2-Dichlorovinyl)glutathione

  • Molecular FormulaC12H17Cl2N3O6S
  • Average mass402.251 Da
  • Monoisotopic mass401.021515 Da
  • ChemSpider ID4941923

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

96614-59-4 [RN]
Glycine, L-γ-glutamyl-S-[(E)-1,2-dichloroethenyl]-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-[(E)-1,2-dichlorovinyl]-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(E)-1,2-dichlorovinyl]-L-cystéinylglycine [French] [ACD/IUPAC Name]
L-γ-Glutamyl-S-[(E)-1,2-dichlorvinyl]-L-cysteinylglycin [German] [ACD/IUPAC Name]
S-(1,2-Dichlorovinyl)glutathione
S-(1,2-Dichlorovinyl)-Glutathione
(2S)-2-AMINO-4-{[(1R)-1-(CARBOXYMETHYLCARBAMOYL)-2-{[(E)-1,2-DICHLOROETHENYL]SULFANYL}ETHYL]CARBAMOYL}BUTANOIC ACID
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(E)-1,2-dichloroethenyl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid
(E)-N-(S-(1,2-Dichloroethenyl)-N-L-γ-glutamyl-L-cysteinyl)glycine
More...

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

C14868 [DBID]
CCRIS 2074 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 788.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 124.7±6.0 kJ/mol
Flash Point: 430.5±32.9 °C
Index of Refraction: 1.594
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 262.3±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) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-017  (Modified Grain method)
    Subcooled liquid VP: 2.34E-013 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):  1996
       log Kow used: -3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -21.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0528
   Biowin2 (Non-Linear Model)     :   0.7974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2914  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2690
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0794
 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):  3.12E-011 Pa (2.34E-013 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+004 
       Octanol/air (Koa) model:  4.9E+004 
   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 =  99.1799 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   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    :  652.8
      Log Koc:  2.815 

 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: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.513E+019  hours   (2.297E+018 days)
    Half-Life from Model Lake : 6.014E+020  hours   (2.506E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.26e-009       2.59         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement