ChemSpider 2D Image | Benzyl [(3S)-1-chloro-5-methyl-2-oxo-3-hexanyl]carbamate | C15H20ClNO3

Benzyl [(3S)-1-chloro-5-methyl-2-oxo-3-hexanyl]carbamate

  • Molecular FormulaC15H20ClNO3
  • Average mass297.777 Da
  • Monoisotopic mass297.113159 Da
  • ChemSpider ID5383219

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(3S)-1-Chloro-5-méthyl-2-oxo-3-hexanyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(3S)-1-chloro-5-methyl-2-oxo-3-hexanyl]carbamate [ACD/IUPAC Name]
Benzyl-[(3S)-1-chlor-5-methyl-2-oxo-3-hexanyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-(2-chloroacetyl)-3-methylbutyl]-, phenylmethyl ester [ACD/Index Name]
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-iodophenyl)propanoic acid
(S)-Benzyl (1-chloro-5-methyl-2-oxohexan-3-yl)carbamate
[52467-54-6] [RN]
52467-54-6 [RN]
benzyl N-[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]carbamate
MFCD00238473
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02561187 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 429.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.7±25.9 °C
    Index of Refraction: 1.516
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.01
    ACD/KOC (pH 5.5): 980.32
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 105.97
    ACD/KOC (pH 7.4): 979.92
    Polar Surface Area: 55 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 259.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-005 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):  14.92
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.458E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7088
   Biowin2 (Non-Linear Model)     :   0.3280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1147
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.926 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9180 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1953
      Log Koc:  3.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.505E-004  L/mol-sec
  Kb Half-Life at pH 8:     145.912  years  
  Kb Half-Life at pH 7:    1459.123  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.940 (BCF = 87.16)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.809E+006  hours   (4.087E+005 days)
    Half-Life from Model Lake :  1.07E+008  hours   (4.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00079         7.8          1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.721           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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