ChemSpider 2D Image | 1-Cbz-4-carboxymethylene-piperidine | C15H17NO4

1-Cbz-4-carboxymethylene-piperidine

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID13833825

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

{1-[(Benzyloxy)carbonyl]-4-piperidinyliden}essigsäure [German] [ACD/IUPAC Name]
{1-[(Benzyloxy)carbonyl]-4-piperidinylidene}acetic acid [ACD/IUPAC Name]
{1-[(Benzyloxy)carbonyl]piperidin-4-ylidene}acetic acid
1-Cbz-4-carboxymethylene-piperidine
1-cbz-piperidin-4-ylidene-acetic acid
1-Piperidinecarboxylic acid, 4-(carboxymethylene)-, 1-(phenylmethyl) ester [ACD/Index Name]
40113-03-9 [RN]
Acide {1-[(benzyloxy)carbonyl]-4-pipéridinylidène}acétique [French] [ACD/IUPAC Name]
?1-Cbz-Piperidin-4-ylidene-aceticacid
[40113-03-9] [RN]
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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: 1.3±0.1 g/cm3
    Boiling Point: 476.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 241.8±28.7 °C
    Index of Refraction: 1.637
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.40
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 66.3±3.0 dyne/cm
    Molar Volume: 207.7±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) =  3.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  163.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
        Subcooled liquid VP: 4.34E-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):  111.4
           log Kow used: 3.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  169.15 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.68E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.365E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.02  (KowWin est)
      Log Kaw used:  -11.450  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.470
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8968
       Biowin2 (Non-Linear Model)     :   0.9276
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9307  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0346  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1013
       Biowin6 (MITI Non-Linear Model):   0.0818
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2030
     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):  0.000579 Pa (4.34E-006 mm Hg)
      Log Koa (Koawin est  ): 14.470
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00518 
           Octanol/air (Koa) model:  72.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.158 
           Mackay model           :  0.293 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.4932 E-12 cm3/molecule-sec
          Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.054 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  535.6
          Log Koc:  2.729 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.407E-009  L/mol-sec
      Kb Half-Life at pH 8: 1.561E+007  years  
      Kb Half-Life at pH 7: 1.561E+008  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 3.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.119E+010  hours   (4.663E+008 days)
        Half-Life from Model Lake : 1.221E+011  hours   (5.087E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.86  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.74  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       1.89e-006       1.95         1000       
       Water     16.8            360          1000       
       Soil      82.9            720          1000       
       Sediment  0.292           3.24e+003    0          
         Persistence Time: 775 hr
    
    
    
    
                        

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