ChemSpider 2D Image | tert-butyl methyl(2-oxoethyl)carbamate | C8H15NO3

tert-butyl methyl(2-oxoethyl)carbamate

  • Molecular FormulaC8H15NO3
  • Average mass173.210 Da
  • Monoisotopic mass173.105194 Da
  • ChemSpider ID8901214

More details:

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

123387-72-4 [RN]
2-Methyl-2-propanyl methyl(2-oxoethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-methyl(2-oxoethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-(2-oxoethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
Méthyl(2-oxoéthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl methyl(2-oxoethyl)carbamate
(tert-butoxycarbonyl-methyl-amino)-acetaldehyde
[123387-72-4] [RN]
1,1-dimethylethyl methyl(2-oxoethyl)carbamate
1262012-16-7 [RN]
More...

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

CCRIS 4693 [DBID]
MFCD08064267 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50870
      36/37/38 Alfa Aesar H50870
      H315-H319-H335 Alfa Aesar H50870
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50870
      Warning Alfa Aesar H50870
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50870

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 85.8±21.5 °C
Index of Refraction: 1.443
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 133.37
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.37
Polar Surface Area: 47 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 168.7±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.416e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1969e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.060E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -6.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8453
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5799  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6834
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3321
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 7.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  3.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.000315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2355 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.07
      Log Koc:  1.003 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.360E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.615E+012  years  
  Kb Half-Life at pH 7: 1.615E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.397E+004  hours   (3915 days)
    Half-Life from Model Lake : 1.025E+006  hours   (4.272E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0946          8.49         1000       
   Water     44.3            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 922 hr

Click to predict properties on the Chemicalize site


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