ChemSpider 2D Image | Benzyl 4-isocyanato-1-piperidinecarboxylate | C14H16N2O3

Benzyl 4-isocyanato-1-piperidinecarboxylate

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID2056592

More details:

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

1-Piperidinecarboxylic acid, 4-isocyanato-, phenylmethyl ester [ACD/Index Name]
220394-91-2 [RN]
4-Isocyanato-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 4-isocyanato-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl 4-isocyanatopiperidine-1-carboxylate
BENZYL 4-ISOCYANATOTETRAHYDRO-1(2H)-PYRIDINECARBOXYLATE
Benzyl-4-isocyanato-1-piperidincarboxylat [German] [ACD/IUPAC Name]
[220394-91-2] [RN]
1-cbz-4-isocyanatopiperidine
1-Piperidinecarboxylicacid, 4-isocyanato-, phenylmethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158640 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 390.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±3.0 kJ/mol
    Flash Point: 189.7±27.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 72.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.22
    ACD/KOC (pH 5.5): 737.37
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.22
    ACD/KOC (pH 7.4): 737.37
    Polar Surface Area: 59 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 217.6±7.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-006  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  30.63
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.941E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8313
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0290
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1292
 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):  0.0119 Pa (8.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.0612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00901 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.83 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0217 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.954E+004
      Log Koc:  4.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.852 (BCF = 71.12)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.723E+006  hours   (1.968E+005 days)
    Half-Life from Model Lake : 5.152E+007  hours   (2.147E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00151         7.33         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.555           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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