ChemSpider 2D Image | (+)-CPCA | C14H18ClNO2

(+)-CPCA

  • Molecular FormulaC14H18ClNO2
  • Average mass267.751 Da
  • Monoisotopic mass267.102600 Da
  • ChemSpider ID8508681

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(+)-CPCA [Wiki]
(3R,4S)-4-(4-Chlorophényl)-1-méthyl-3-pipéridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
205805-14-7 [RN]
263769-22-8 [RN]
3-Piperidinecarboxylic acid, 4-(4-chlorophenyl)-1-methyl-, methyl ester, (3R,4S)- [ACD/Index Name]
3α-carbomethoxy-4β-(4-chlorophenyl)-N-methylpiperidine
Methyl (3R,4S)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate [ACD/IUPAC Name]
Methyl (3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
Methyl-(3R,4S)-4-(4-chlorphenyl)-1-methyl-3-piperidincarboxylat [German] [ACD/IUPAC Name]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.5±27.9 °C
    Index of Refraction: 1.532
    Molar Refractivity: 71.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.63
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 26.35
    ACD/KOC (pH 7.4): 265.71
    Polar Surface Area: 30 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 231.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 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):  394.7
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-009  atm-m3/mole
   Group Method:   3.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.071E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -6.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4612
   Biowin2 (Non-Linear Model)     :   0.4073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2114  (months      )
   Biowin4 (Primary Survey Model) :   3.1685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2762
   Biowin6 (MITI Non-Linear Model):   0.0791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4120
 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):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 9.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  0.00158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7590 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3325
      Log Koc:  3.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.722 (BCF = 52.72)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.041E+006  hours   (1.267E+005 days)
    Half-Life from Model Lake : 3.318E+007  hours   (1.382E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00154         2.68         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.366           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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