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Search term: 111348-61-9 (Found by approved synonym)
ChemSpider 2D Image | N-Acetyl-S-(trichlorovinyl)-L-cysteine | C7H8Cl3NO3S

N-Acetyl-S-(trichlorovinyl)-L-cysteine

  • Molecular FormulaC7H8Cl3NO3S
  • Average mass292.567 Da
  • Monoisotopic mass290.929047 Da
  • ChemSpider ID106773

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

111348-61-9 [RN]
L-Cysteine, N-acetyl-S-(1,2,2-trichloroethenyl)- [ACD/Index Name]
N-ACETYL-S-(1,2,2-TRICHLOROVINYL)-L-CYSTEINE
N-Acetyl-S-(trichlorovinyl)-L-cysteine [ACD/IUPAC Name]
N-Acétyl-S-(trichlorovinyl)-L-cystéine [French] [ACD/IUPAC Name]
N-Acetyl-S-(trichlorvinyl)-L-cystein [German] [ACD/IUPAC Name]
(2R)-2-acetamido-3-(1,2,2-trichloroethenylsulfanyl)propanoic acid
(2R)-2-ACETAMIDO-3-[(1,2,2-TRICHLOROETHENYL)SULFANYL]PROPANOIC ACID
(R)-2-Acetamido-3-((1,2,2-trichlorovinyl)thio)propanoic acid
1346616-95-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OKQ3S0EJ8Y [DBID]
CCRIS 1307 [DBID]
UNII:OKQ3S0EJ8Y [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 466.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±6.0 kJ/mol
    Flash Point: 236.1±28.7 °C
    Index of Refraction: 1.579
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 186.4±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-008  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  79.42
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1520
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1916
 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):  0.000252 Pa (1.89E-006 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  45.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.301 
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1391 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.106 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000512 E-17 cm3/molecule-sec
      Half-Life =  2239.432 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.394 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.53
      Log Koc:  1.574 

 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: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+010  hours   (7.742E+008 days)
    Half-Life from Model Lake : 2.027E+011  hours   (8.445E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       6.84e-007       10.2         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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