ChemSpider 2D Image | 1-Phenyl-N-(2-phenylethyl)cyclopentanecarboxamide | C20H23NO

1-Phenyl-N-(2-phenylethyl)cyclopentanecarboxamide

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID1106310

More details:

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

1-Phenyl-N-(2-phenylethyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Phenyl-N-(2-phenylethyl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-Phényl-N-(2-phényléthyl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-phenyl-N-(2-phenylethyl)- [ACD/Index Name]
(phenylcyclopentyl)-N-(2-phenylethyl)carboxamide
(PHENYLCYCLOPENTYL)-N-(2-PHENYLETHYL)FORMAMIDE
1-phenyl-N-(2-phenylethyl)cyclopentane-1-carboxamide
512795-97-0 [RN]
MFCD03776151 [MDL number]
MS-10110
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01148738 [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: 503.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 306.3±9.5 °C
Index of Refraction: 1.579
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 966.06
ACD/KOC (pH 5.5): 4767.23
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 966.06
ACD/KOC (pH 7.4): 4767.23
Polar Surface Area: 29 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 268.6±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-007 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):  0.7924
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9449
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1883
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1598
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0434 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.733E+005
      Log Koc:  5.437 

 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 = 3.113 (BCF = 1296)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+006  hours   (1.436E+005 days)
    Half-Life from Model Lake :  3.76E+007  hours   (1.567E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0079          9.15         1000       
   Water     8.48            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  17.4            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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