ChemSpider 2D Image | 2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-4-chloro-3-oxo-2-butanyl}carbamate | C22H26ClNO4

2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-4-chloro-3-oxo-2-butanyl}carbamate

  • Molecular FormulaC22H26ClNO4
  • Average mass403.899 Da
  • Monoisotopic mass403.155029 Da
  • ChemSpider ID8676782

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{(2S)-1-[4-(Benzyloxy)phényl]-4-chloro-3-oxo-2-butanyl}carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {(2S)-1-[4-(benzyloxy)phenyl]-4-chloro-3-oxo-2-butanyl}carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{(2S)-1-[4-(benzyloxy)phenyl]-4-chlor-3-oxo-2-butanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-3-chloro-2-oxo-1-[[4-(phenylmethoxy)phenyl]methyl]propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(S)-tert-Butyl (1-(4-(benzyloxy)phenyl)-4-chloro-3-oxobutan-2-yl)carbamate
(S)-tert-butyl 1-(4-(benzyloxy)phenyl)-4-chloro-3-oxobutan-2-ylcarbamate
152438-62-5 [RN]
DS-12858
MFCD28023844
t-Butyl (S)-(1-(4-(benzyloxy)phenyl)-4-chloro-3-oxobutan-2-yl)carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1521.14
    ACD/KOC (pH 5.5): 6597.71
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1520.53
    ACD/KOC (pH 7.4): 6595.10
    Polar Surface Area: 65 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 343.7±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 7.91E-008 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):  0.1091
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.943E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6610
   Biowin2 (Non-Linear Model)     :   0.2457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1887
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8751
 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):  1.05E-005 Pa (7.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2742 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.328E+004
      Log Koc:  4.636 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.289 (BCF = 1944)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+009  hours   (9.965E+007 days)
    Half-Life from Model Lake : 2.609E+010  hours   (1.087E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.05e-005       4.48         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.5            3.89e+004    0          
     Persistence Time: 9.98e+003 hr

    Click to predict properties on the Chemicalize site


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