ChemSpider 2D Image | tert-Butyl methylcarbamate | C6H13NO2

tert-Butyl methylcarbamate

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID459829

More details:

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

16066-84-5 [RN]
2-Methyl-2-propanyl methylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-methylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
Méthylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl methylcarbamate
tert-Butyl-N-methylcarbamate
(tert-butoxy)-N-methylcarboxamide
[16066-84-5] [RN]
1H-Imidazole-4-carboxamide, N-methyl-5-(methylamino)-; Diprophylline Imp. A (EP); N-Methyl-4-(methylamino)-1H-imidazol-5-carboxamid
More...

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

MFCD08899404 [DBID]
CCRIS 4693 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      899 (estimated with error: 89) NIST Spectra mainlib_164862
      935 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Packed; Start T: 60 C; CAS no: 16066845; Active phase: SE-30; Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri
      1392 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 1 m; Column type: Packed; Start T: 60 C; CAS no: 16066845; Active phase: PEG 4000; Carrier gas: N2; Substrate: Inerton AW (0.16-0.20 mm); Data type: Kovats RI; Authors: Gudovicheva, N.N.; Boitsov, E.N., Gas-liquid chromatography of secondary carbamates, Zh. Anal. Khim., 40(8), 1985, 1521-1524.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 176.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 60.6±18.4 °C
Index of Refraction: 1.417
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.66
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.66
Polar Surface Area: 38 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 139.9±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6814
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -5.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.6064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3477
   Biowin6 (MITI Non-Linear Model):   0.4096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 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):  604 Pa (4.53 mm Hg)
  Log Koa (Koawin est  ): 6.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-009 
       Octanol/air (Koa) model:  6.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-007 
       Mackay model           :  3.97E-007 
       Octanol/air (Koa) model:  4.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2218 E-12 cm3/molecule-sec
      Half-Life =     2.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.77
      Log Koc:  1.577 

 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 = 0.315 (BCF = 2.064)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3304  hours   (137.7 days)
    Half-Life from Model Lake : 3.615E+004  hours   (1506 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             60.8         1000       
   Water     40.4            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0937          8.1e+003     0          
     Persistence Time: 821 hr

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