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Search term: 18635-38-6 (Found by approved synonym)
ChemSpider 2D Image | Methyl N-acetyl-3-chloro-L-alaninate | C6H10ClNO3

Methyl N-acetyl-3-chloro-L-alaninate

  • Molecular FormulaC6H10ClNO3
  • Average mass179.602 Da
  • Monoisotopic mass179.034927 Da
  • ChemSpider ID20003085

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-methyl 2-(acetylamino)-3-chloropropionate
18635-38-6 [RN]
1VMY1GVO1 &&L or S Form [WLN]
L-Alanine, N-acetyl-3-chloro-, methyl ester [ACD/Index Name]
Methyl (S)-2-acetamido-3-chloropropionate
Methyl N-acetyl-3-chloro-L-alaninate [ACD/IUPAC Name]
Methyl-N-acetyl-3-chlor-L-alaninat [German] [ACD/IUPAC Name]
N-Acétyl-3-chloro-L-alaninate de méthyle [French] [ACD/IUPAC Name]
N-Acetyl-3-chloro-L-alanine methyl ester
(R)-methyl 2-acetamido-3-chloropropanoate
More...

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

88VWW5D58Y [DBID]
UNII:88VWW5D58Y [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 303.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.4±3.0 kJ/mol
    Flash Point: 137.4±23.7 °C
    Index of Refraction: 1.451
    Molar Refractivity: 40.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.27
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.74
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.74
    Polar Surface Area: 55 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 148.8±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.000829 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):  5.36e+004
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.486e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.245E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -7.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9350
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6488
   Biowin6 (MITI Non-Linear Model):   0.5992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1264
 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):  0.111 Pa (0.000829 mm Hg)
  Log Koa (Koawin est  ): 7.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000979 
       Mackay model           :  0.00217 
       Octanol/air (Koa) model:  0.00092 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6438 E-12 cm3/molecule-sec
      Half-Life =     6.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.52
      Log Koc:  1.098 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.437E+006  hours   (5.988E+004 days)
    Half-Life from Model Lake : 1.568E+007  hours   (6.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00759         156          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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