ChemSpider 2D Image | Benzyl [(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]carbamate | C16H17NO4

Benzyl [(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]carbamate

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID2036011

More details:

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

[(3-Oxo-8-oxabicyclo[3.2.1]oct-6-én-1-yl)méthyl]carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl [(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]carbamate [ACD/IUPAC Name]
Benzyl-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl]-, phenylmethyl ester [ACD/Index Name]
864870-57-5 [RN]
AC1MBQTT
AGN-PC-040BI3
AKOS004909745
benzyl ((3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl)methyl)carbamate
benzyl N-[(3-oxo-8-oxabicyclo[3.2.1]oct-6-en-5-yl)methyl]carbamate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 477.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.7±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.49
    ACD/KOC (pH 5.5): 132.82
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.49
    ACD/KOC (pH 7.4): 132.82
    Polar Surface Area: 65 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 225.6±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-007  (Modified Grain method)
    Subcooled liquid VP: 8.62E-006 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):  714
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2011.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -11.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2939
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7352
 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):  0.00115 Pa (8.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  6.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7968 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.1
      Log Koc:  2.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.480 (BCF = 3.022)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+010  hours   (1.411E+009 days)
    Half-Life from Model Lake : 3.695E+011  hours   (1.54E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.7e-007        1.88         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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