ChemSpider 2D Image | 2-Methyl-2-propanyl (aminomethyl)carbamate | C6H14N2O2

2-Methyl-2-propanyl (aminomethyl)carbamate

  • Molecular FormulaC6H14N2O2
  • Average mass146.188 Da
  • Monoisotopic mass146.105530 Da
  • ChemSpider ID166707

More details:






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

(Aminométhyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (aminomethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(aminomethyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, (aminomethyl)-, 1,1-dimethylethyl ester
Carbamic acid, N-(aminomethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
73017-97-7 [RN]
MFCD19206972
N-aminomethylcarbamic acid tert-butyl ester
tert-butyl N-(aminomethyl)carbamate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 224.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.1±3.0 kJ/mol
    Flash Point: 89.7±22.6 °C
    Index of Refraction: 1.452
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): -2.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 143.6±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) =  -0.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  201.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  24.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.338  (Mean VP of Antoine & Grain methods)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  5.314e+004
           log Kow used: -0.15 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.61E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.223E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.15  (KowWin est)
      Log Kaw used:  -6.568  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.418
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7274
       Biowin2 (Non-Linear Model)     :   0.7907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7203  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3853
       Biowin6 (MITI Non-Linear Model):   0.3377
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4664
     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):  41.2 Pa (0.309 mm Hg)
      Log Koa (Koawin est  ): 6.418
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.28E-008 
           Octanol/air (Koa) model:  6.43E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.63E-006 
           Mackay model           :  5.83E-006 
           Octanol/air (Koa) model:  5.14E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  89.3483 E-12 cm3/molecule-sec
          Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.437 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.23E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  52.33
          Log Koc:  1.719 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.961E-005  L/mol-sec
      Kb Half-Life at pH 8:     315.495  years  
      Kb Half-Life at pH 7:    3154.947  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.15 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.071E+005  hours   (4462 days)
        Half-Life from Model Lake : 1.168E+006  hours   (4.868E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0666          2.87         1000       
       Water     48.1            900          1000       
       Soil      51.7            1.8e+003     1000       
       Sediment  0.093           8.1e+003     0          
         Persistence Time: 821 hr
    
    
    
    
                        

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