ChemSpider 2D Image | 1-Boc-3-(Amino)azetidine | C8H16N2O2

1-Boc-3-(Amino)azetidine

  • Molecular FormulaC8H16N2O2
  • Average mass172.225 Da
  • Monoisotopic mass172.121185 Da
  • ChemSpider ID1247450

More details:

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

193269-78-2 [RN]
1-Boc-3-(Amino)azetidine
2-Methyl-2-propanyl 3-amino-1-azetidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-amino-1-azetidincarboxylat [German] [ACD/IUPAC Name]
3-Amino-1-azétidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-Butyl 3-aminoazetidine-1-carboxylate
[193269-78-2] [RN]
1-​boc-​3-​aminoazetidine
1-(tert-Butoxycarbonyl)-3-aminoazetidine
1,1-Dimethylethyl 3-aminoazetidine-1-carboxylate
More...

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

MFCD01861753 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar H28218
      34 Alfa Aesar H28218
      8 Alfa Aesar H28218
      Danger Alfa Aesar H28218
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H28218
      H314 Alfa Aesar H28218
      IRRITANT Alfa Aesar H28218
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H28218

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

Density: 1.1±0.1 g/cm3
Boiling Point: 236.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.9±25.4 °C
Index of Refraction: 1.496
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.11
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.10
Polar Surface Area: 56 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 156.8±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0443  (Modified Grain method)
    Subcooled liquid VP: 0.0694 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):  2.026e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0088e+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 :   2.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -8.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7150
   Biowin2 (Non-Linear Model)     :   0.7230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5842  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.1808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2399
 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):  9.25 Pa (0.0694 mm Hg)
  Log Koa (Koawin est  ): 9.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E-007 
       Octanol/air (Koa) model:  0.000811 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.17E-005 
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  0.0609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6697 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.5
      Log Koc:  2.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.497E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.884E+014  years  
  Kb Half-Life at pH 7: 4.884E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.856E+007  hours   (1.19E+006 days)
    Half-Life from Model Lake : 3.116E+008  hours   (1.298E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000365        7            1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


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