ChemSpider 2D Image | N-Acetyl-S-[(2Z)-3-chloro-2-propen-1-yl]-L-cysteine | C8H12ClNO3S

N-Acetyl-S-[(2Z)-3-chloro-2-propen-1-yl]-L-cysteine

  • Molecular FormulaC8H12ClNO3S
  • Average mass237.704 Da
  • Monoisotopic mass237.022644 Da
  • ChemSpider ID4944711
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Cysteine, N-acetyl-S-[(2Z)-3-chloro-2-propen-1-yl]- [ACD/Index Name]
N-Acetyl-S-[(2Z)-3-chlor-2-propen-1-yl]-L-cystein [German] [ACD/IUPAC Name]
N-Acetyl-S-[(2Z)-3-chloro-2-propen-1-yl]-L-cysteine [ACD/IUPAC Name]
N-Acétyl-S-[(2Z)-3-chloro-2-propén-1-yl]-L-cystéine [French] [ACD/IUPAC Name]
(2R)-3-{[(2Z)-3-CHLOROPROP-2-EN-1-YL]SULFANYL}-2-ACETAMIDOPROPANOIC ACID
(R,Z)-2-Acetamido-3-((3-chloroallyl)thio)propanoic acid
72072-41-4 [RN]
ACPEC
L-Cysteine, N-acetyl-S-(3-chloro-2-propenyl)-, (Z)-
N-acetyl-S-(3-chloroprop-2-enyl)cysteine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 248.9±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 180.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  777.3
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2915e+005 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 :   4.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.041E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -11.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8058
   Biowin2 (Non-Linear Model)     :   0.7530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9952  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3748
   Biowin6 (MITI Non-Linear Model):   0.1072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  0.000651 Pa (4.88E-006 mm Hg)
  Log Koa (Koawin est  ): 13.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  8.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2496 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.8456 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.08
      Log Koc:  1.433 

 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: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+010  hours   (7.707E+008 days)
    Half-Life from Model Lake : 2.018E+011  hours   (8.408E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.17e-006       5.83         1000       
   Water     24.9            360          1000       
   Soil      75              720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 689 hr




                    

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