ChemSpider 2D Image | (1R,2S)-2-(2-Phenyl-2-propanyl)cyclohexyl 3-[(diphenylmethyl)amino]butanoate | C32H39NO2

(1R,2S)-2-(2-Phenyl-2-propanyl)cyclohexyl 3-[(diphenylmethyl)amino]butanoate

  • Molecular FormulaC32H39NO2
  • Average mass469.658 Da
  • Monoisotopic mass469.298065 Da
  • ChemSpider ID8727677

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(1R,2S)-2-(2-Phenyl-2-propanyl)cyclohexyl 3-[(diphenylmethyl)amino]butanoate [ACD/IUPAC Name]
(1R,2S)-2-(2-Phenyl-2-propanyl)cyclohexyl-3-[(diphenylmethyl)amino]butanoat [German] [ACD/IUPAC Name]
3-[(Diphénylméthyl)amino]butanoate de (1R,2S)-2-(2-phényl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-[(diphenylmethyl)amino]-, (1R,2S)-2-(1-methyl-1-phenylethyl)cyclohexyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±26.8 °C
Index of Refraction: 1.584
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.97
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 7566.34
ACD/KOC (pH 5.5): 5566.34
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 325717.97
ACD/KOC (pH 7.4): 239621.17
Polar Surface Area: 38 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 431.4±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) =  8.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  0.0002944
       log Kow used: 8.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00028776 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 :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.88  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0232
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6726
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  2.92E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5976 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.195E+008
      Log Koc:  8.077 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.202E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.226  years  
  Kb Half-Life at pH 7:      52.263  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.228 (BCF = 168.9)
       log Kow used: 8.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.134E+006  hours   (3.389E+005 days)
    Half-Life from Model Lake : 8.873E+007  hours   (3.697E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0161          1.95         1000       
   Water     1.35            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement