ChemSpider 2D Image | (3S)-1-Cyclohexyl-5-oxo-N-[(2R)-4-phenyl-2-butanyl]-3-pyrrolidinecarboxamide | C21H30N2O2

(3S)-1-Cyclohexyl-5-oxo-N-[(2R)-4-phenyl-2-butanyl]-3-pyrrolidinecarboxamide

  • Molecular FormulaC21H30N2O2
  • Average mass342.475 Da
  • Monoisotopic mass342.230713 Da
  • ChemSpider ID5695097

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-1-Cyclohexyl-5-oxo-N-[(2R)-4-phenyl-2-butanyl]-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(3S)-1-Cyclohexyl-5-oxo-N-[(2R)-4-phenyl-2-butanyl]-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
(3S)-1-Cyclohexyl-5-oxo-N-[(2R)-4-phényl-2-butanyl]-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-cyclohexyl-N-[(1R)-1-methyl-3-phenylpropyl]-5-oxo-, (3S)- [ACD/Index Name]

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

ZINC04814442 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.9±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±29.8 °C
Index of Refraction: 1.558
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 400.98
ACD/KOC (pH 5.5): 2540.52
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 400.98
ACD/KOC (pH 7.4): 2540.52
Polar Surface Area: 49 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 307.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  5.061
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1876
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0940
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6610
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 13.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  4.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7301 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.404E+004
      Log Koc:  4.381 

 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 = 2.125 (BCF = 133.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+008  hours   (7.879E+006 days)
    Half-Life from Model Lake : 2.063E+009  hours   (8.595E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0112          3.53         1000       
   Water     11.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.28            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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