ChemSpider 2D Image | (S)-tert-Butyl (3-methyl-1-oxobutan-2-yl)carbamate | C10H19NO3

(S)-tert-Butyl (3-methyl-1-oxobutan-2-yl)carbamate

  • Molecular FormulaC10H19NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5292808

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-tert-Butyl (3-methyl-1-oxobutan-2-yl)carbamate
[(2S)-3-Méthyl-1-oxo-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-[(1S)-1-formyl-2-methylpropyl]carbamate
2-Methyl-2-propanyl [(2S)-3-methyl-1-oxo-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-3-methyl-1-oxo-2-butanyl]carbamat [German] [ACD/IUPAC Name]
79069-51-5 [RN]
Carbamic acid, N-[(1S)-1-formyl-2-methylpropyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl [(2S)-3-methyl-1-oxobutan-2-yl]carbamate
((S)-1-Formyl-2-methyl-propyl)-carbamic acid tert-butyl ester
(S)-N-(tert-Butoxycarbonyl)valinal
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Modified Grain method)
    Subcooled liquid VP: 0.025 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):  1694
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -6.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8320
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7942  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4496
   Biowin6 (MITI Non-Linear Model):   0.5435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1051
 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):  3.33 Pa (0.025 mm Hg)
  Log Koa (Koawin est  ): 8.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  3.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  0.00245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2847 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.03
      Log Koc:  1.602 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.567 (BCF = 3.692)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.504E+004  hours   (3960 days)
    Half-Life from Model Lake : 1.037E+006  hours   (4.32E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0756          5.67         1000       
   Water     31.6            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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