ChemSpider 2D Image | 4-Chlorophenyl methyl{trans-4-[4-(1-piperidinylmethyl)phenyl]cyclohexyl}carbamate | C26H33ClN2O2

4-Chlorophenyl methyl{trans-4-[4-(1-piperidinylmethyl)phenyl]cyclohexyl}carbamate

  • Molecular FormulaC26H33ClN2O2
  • Average mass441.005 Da
  • Monoisotopic mass440.223053 Da
  • ChemSpider ID18941156
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-Chlorophenyl methyl{trans-4-[4-(1-piperidinylmethyl)phenyl]cyclohexyl}carbamate [ACD/IUPAC Name]
4-Chlorphenyl-methyl{trans-4-[4-(1-piperidinylmethyl)phenyl]cyclohexyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-[trans-4-[4-(1-piperidinylmethyl)phenyl]cyclohexyl]-, 4-chlorophenyl ester [ACD/Index Name]
METHYL-[4-(4-PIPERIDINE-1-YLMETHYL-PHENYL)-CYCLOHEXYL]-CARBAMINIC ACID-(4-CHLOROPHENYL)-ESTER
Méthyl{trans-4-[4-(1-pipéridinylméthyl)phényl]cyclohexyl}carbamate de 4-chlorophényle [French] [ACD/IUPAC Name]
4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
CHEMBL66412
R23

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 29.06
ACD/KOC (pH 5.5): 55.00
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 545.67
ACD/KOC (pH 7.4): 1032.90
Polar Surface Area: 33 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 368.0±5.0 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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1.28E-008 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):  0.01124
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032663 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 :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.627E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2841
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5313
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6134
 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):  1.71E-006 Pa (1.28E-008 mm Hg)
  Log Koa (Koawin est  ): 16.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76 
       Octanol/air (Koa) model:  2.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4512 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.094E+005
      Log Koc:  5.321 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.085E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.053E+005  years  
  Kb Half-Life at pH 7: 1.053E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.475 (BCF = 2.984e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.84E+008  hours   (1.183E+007 days)
    Half-Life from Model Lake : 3.098E+009  hours   (1.291E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.000382        1.81         1000       
   Water     0.637           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement