ChemSpider 2D Image | 4-{[(Benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid | C17H21NO4

4-{[(Benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID8837554

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

4-{[(Benzyloxy)carbonyl]amino}bicyclo[2.2.2]octan-1-carbonsäure [German] [ACD/IUPAC Name]
4-{[(Benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid [ACD/IUPAC Name]
444344-91-6 [RN]
Acide 4-{[(benzyloxy)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylique [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane-1-carboxylic acid, 4-[[(phenylmethoxy)carbonyl]amino]- [ACD/Index Name]
[444344-91-6] [RN]
4-(((Benzyloxy)carbonyl)amino)bicyclo[2.2.2]octane-1-carboxylic acid
4-(Benzyloxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
4-(Benzyloxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylicacid
4-[(benzyloxy)carbonyl]aminobicyclo[2.2.2]octane-1-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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 254.2±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 23.01
    ACD/KOC (pH 5.5): 206.65
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.41
    Polar Surface Area: 76 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 238.9±5.0 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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  26.23
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -11.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5156
   Biowin2 (Non-Linear Model)     :   0.2152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1863
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6320
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 15.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0266 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.6
      Log Koc:  2.628 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.695E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.488  years  
  Kb Half-Life at pH 7:     814.877  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+010  hours   (5.765E+008 days)
    Half-Life from Model Lake : 1.509E+011  hours   (6.289E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       8.61e-007       12.2         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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