ChemSpider 2D Image | tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate | C10H17NO3

tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate

  • Molecular FormulaC10H17NO3
  • Average mass199.247 Da
  • Monoisotopic mass199.120850 Da
  • ChemSpider ID10748024

More details:

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

161157-50-2 [RN]
2-Methyl-2-propanyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-7-oxa-3-azabicyclo[4.1.0]heptan-3-carboxylat [German] [ACD/IUPAC Name]
7-Oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
7-Oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD12407050 [MDL number]
tert-butyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
(±)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester
(±)-7-oxa-3-aza-bicyclo[4.1.0]heptane-3-carboxylic acid tert-butyl ester
(2S,4S)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 272.5±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 118.6±22.6 °C
    Index of Refraction: 1.497
    Molar Refractivity: 51.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.66
    ACD/KOC (pH 5.5): 120.35
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.66
    ACD/KOC (pH 7.4): 120.35
    Polar Surface Area: 42 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 174.5±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0178  (Modified Grain method)
    Subcooled liquid VP: 0.0336 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):  2005
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.328E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2009
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2303
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2753
 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):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 9.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  0.000394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  0.0306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1387 E-12 cm3/molecule-sec
      Half-Life =     1.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.98
      Log Koc:  1.518 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.265E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.736E+012  years  
  Kb Half-Life at pH 7: 1.736E+013  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.370E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.603  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.511 (BCF = 3.242)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+006  hours   (6.084E+004 days)
    Half-Life from Model Lake : 1.593E+007  hours   (6.637E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00632         28.1         1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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