ChemSpider 2D Image | tert-butyl 3-ethenylazetidine-1-carboxylate | C10H17NO2

tert-butyl 3-ethenylazetidine-1-carboxylate

  • Molecular FormulaC10H17NO2
  • Average mass183.247 Da
  • Monoisotopic mass183.125931 Da
  • ChemSpider ID19833746

More details:

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

1,1-Dimethylethyl 3-ethenyl-1-azetidinecarboxylate
1026796-78-0 [RN]
1-Azetidinecarboxylic acid, 3-ethenyl-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Methyl-2-propanyl 3-vinyl-1-azetidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-vinyl-1-azetidincarboxylat [German] [ACD/IUPAC Name]
3-Vinyl-1-azétidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
tert-butyl 3-ethenylazetidine-1-carboxylate
[1026796-78-0] [RN]
1-boc-3-ethenyl-azetidine
1-Boc-3-vinyl-azetidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 227.1±29.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 91.1±24.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.88
    ACD/KOC (pH 5.5): 285.06
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.88
    ACD/KOC (pH 7.4): 285.06
    Polar Surface Area: 30 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 170.1±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  217.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Modified Grain method)
    Subcooled liquid VP: 0.138 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):  184.8
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.670E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -4.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.4238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2628
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1580
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 7.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1487 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.1
      Log Koc:  2.498 

 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 = 1.516 (BCF = 32.84)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2312  hours   (96.34 days)
    Half-Life from Model Lake : 2.534E+004  hours   (1056 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           5.54         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.345           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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