ChemSpider 2D Image | 1-((benzyloxy)carbonyl)piperidine-4-carboxylic acid | C14H17NO4

1-((benzyloxy)carbonyl)piperidine-4-carboxylic acid

  • Molecular FormulaC14H17NO4
  • Average mass263.289 Da
  • Monoisotopic mass263.115753 Da
  • ChemSpider ID643612

More details:

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

1-((benzyloxy)carbonyl)piperidine-4-carboxylic acid
1,4-Piperidinedicarboxylic acid, 1-(phenylmethyl) ester [ACD/Index Name]
1-[(Benzyloxy)carbonyl]-4-piperidincarbonsäure [German] [ACD/IUPAC Name]
1-[(Benzyloxy)carbonyl]-4-piperidinecarboxylic acid [ACD/IUPAC Name]
1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid
10314-98-4 [RN]
Acide 1-[(benzyloxy)carbonyl]-4-pipéridinecarboxylique [French] [ACD/IUPAC Name]
[10314-98-4] [RN]
1-(Benzyloxycarbonyl)isonipecotic acid
1-(Benzyloxycarbonyl)piperidine-4-carboxylic acid
More...

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

MFCD01568759 [DBID]
CCRIS 4693 [DBID]
MLS000331205 [DBID]
SMR000168660 [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: 443.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 222.3±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.81
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 208.1±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-007  (Modified Grain method)
    Subcooled liquid VP: 1.1E-005 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):  289.5
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1335.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.965E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9025
   Biowin2 (Non-Linear Model)     :   0.9383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0520  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1433
   Biowin6 (MITI Non-Linear Model):   0.0972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 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):  0.00147 Pa (1.1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00205 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0688 
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8079 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.056E-011  L/mol-sec
  Kb Half-Life at pH 8: 4.344E+008  years  
  Kb Half-Life at pH 7: 4.344E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.051E+009  hours   (3.355E+008 days)
    Half-Life from Model Lake : 8.783E+010  hours   (3.66E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.31e-006       7.38         1000       
   Water     18.1            360          1000       
   Soil      81.7            720          1000       
   Sediment  0.151           3.24e+003    0          
     Persistence Time: 759 hr

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