ChemSpider 2D Image | N-Benzyl-1-phenylcyclopentanecarboxamide | C19H21NO

N-Benzyl-1-phenylcyclopentanecarboxamide

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID1554517

More details:

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

Cyclopentanecarboxamide, 1-phenyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-phenylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-phenylcyclopentanecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-phénylcyclopentanecarboxamide [French] [ACD/IUPAC Name]
(phenylcyclopentyl)-N-benzylcarboxamide
(PHENYLCYCLOPENTYL)-N-BENZYLFORMAMIDE
328964-71-2 [RN]
MFCD01190879 [MDL number]
MS-10181
N-benzyl-1-phenylcyclopentane-1-carboxamide

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

ZINC02573554 [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: 492.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 298.7±8.1 °C
Index of Refraction: 1.587
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.40
ACD/KOC (pH 5.5): 3318.53
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.40
ACD/KOC (pH 7.4): 3318.53
Polar Surface Area: 29 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 252.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  2.507
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1806
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0713
 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):  8.19E-005 Pa (6.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  0.791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0138 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+005
      Log Koc:  5.171 

 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 = 2.734 (BCF = 542.5)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.469E+006  hours   (1.862E+005 days)
    Half-Life from Model Lake : 4.875E+007  hours   (2.031E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00414         9.87         1000       
   Water     10.2            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.96            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement