ChemSpider 2D Image | tert-Butyl 3-azetidinylmethylcarbamate | C9H18N2O2

tert-Butyl 3-azetidinylmethylcarbamate

  • Molecular FormulaC9H18N2O2
  • Average mass186.251 Da
  • Monoisotopic mass186.136826 Da
  • ChemSpider ID13978624

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

(3-Azétidinylméthyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-azetidinylmethyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-azetidinylmethyl)carbamat [German] [ACD/IUPAC Name]
91188-15-7 [RN]
Carbamic acid, N-(3-azetidinylmethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl (azetidin-3-ylmethyl)carbamate
tert-Butyl 3-azetidinylmethylcarbamate
tert-butyl azetidin-3-ylmethylcarbamate
tert-butyl N-(Azetidin-3-ylmethyl)carbamate
tert-Butyl-(azetidin-3-ylmethyl)carbamat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01861760 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 285.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.5±3.0 kJ/mol
    Flash Point: 126.5±19.8 °C
    Index of Refraction: 1.463
    Molar Refractivity: 50.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): -2.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 183.0±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) =  1.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  260.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  62.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00687  (Modified Grain method)
        Subcooled liquid VP: 0.0154 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):  5.902e+004
           log Kow used: 1.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7636e+005 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 :   3.57E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.853E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.11  (KowWin est)
      Log Kaw used:  -8.836  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.946
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7083
       Biowin2 (Non-Linear Model)     :   0.6813
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6625  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3180
       Biowin6 (MITI Non-Linear Model):   0.1844
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2658
     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):  2.05 Pa (0.0154 mm Hg)
      Log Koa (Koawin est  ): 9.946
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.46E-006 
           Octanol/air (Koa) model:  0.00217 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.28E-005 
           Mackay model           :  0.000117 
           Octanol/air (Koa) model:  0.148 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.8119 E-12 cm3/molecule-sec
          Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.796 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  252.1
          Log Koc:  2.401 
    
     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 = 0.154 (BCF = 1.426)
           log Kow used: 1.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.238E+007  hours   (9.326E+005 days)
        Half-Life from Model Lake : 2.442E+008  hours   (1.017E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.81  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       0.000452        7.59         1000       
       Water     39.3            900          1000       
       Soil      60.6            1.8e+003     1000       
       Sediment  0.0851          8.1e+003     0          
         Persistence Time: 1.08e+003 hr
    
    
    
    
                        

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