ChemSpider 2D Image | (R)-1-Cbz-3-(hydroxymethyl)piperidine | C14H19NO3

(R)-1-Cbz-3-(hydroxymethyl)piperidine

  • Molecular FormulaC14H19NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5306238

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-(Hydroxyméthyl)-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
(R)-1-Cbz-3-(hydroxymethyl)piperidine
160706-61-6 [RN]
1-Piperidinecarboxylic acid, 3-(hydroxymethyl)-, phenylmethyl ester, (3R)- [ACD/Index Name]
Benzyl (3R)-3-(hydroxymethyl)-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-(3R)-3-(hydroxymethyl)-1-piperidincarboxylat [German] [ACD/IUPAC Name]
(R)-BENZYL 3-(HYDROXYMETHYL)PIPERIDINE-1-CARBOXYLATE
(r)-n-cbz-3-piperidinemethanol
192214-05-4 [RN]
39945-51-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00159022 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  218.5
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2327.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -10.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9952
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8160  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2143
   Biowin6 (MITI Non-Linear Model):   0.1785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2879
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8576 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.4
      Log Koc:  2.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.715E-013  L/mol-sec
  Kb Half-Life at pH 8: 3.843E+010  years  
  Kb Half-Life at pH 7: 3.843E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.488 (BCF = 3.075)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+009  hours   (4.996E+007 days)
    Half-Life from Model Lake : 1.308E+010  hours   (5.45E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.21e-005       6.44         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 746 hr

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