ChemSpider 2D Image | N-[4-(Dimethylamino)phenyl]-1-phenylcyclopentanecarboxamide | C20H24N2O

N-[4-(Dimethylamino)phenyl]-1-phenylcyclopentanecarboxamide

  • Molecular FormulaC20H24N2O
  • Average mass308.417 Da
  • Monoisotopic mass308.188873 Da
  • ChemSpider ID2565559

More details:

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

Cyclopentanecarboxamide, N-[4-(dimethylamino)phenyl]-1-phenyl- [ACD/Index Name]
N-[4-(Dimethylamino)phenyl]-1-phenylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Dimethylamino)phenyl]-1-phenylcyclopentanecarboxamide [ACD/IUPAC Name]
N-[4-(Diméthylamino)phényl]-1-phénylcyclopentanecarboxamide [French] [ACD/IUPAC Name]
1022645-65-3 [RN]
1-Phenyl-cyclopentanecarboxylic acid (4-dimethylamino-phenyl)-amide
MFCD03839509 [MDL number]
MS-10155
N-(4-(DIMETHYLAMINO)PHENYL)(PHENYLCYCLOPENTYL)FORMAMIDE
N-[4-(dimethylamino)phenyl](phenylcyclopentyl)carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 517.6±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.8±28.2 °C
Index of Refraction: 1.631
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 236.06
ACD/KOC (pH 5.5): 1133.40
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1018.33
ACD/KOC (pH 7.4): 4889.41
Polar Surface Area: 32 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 267.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1.009
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.975E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5498
   Biowin2 (Non-Linear Model)     :   0.3044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0185  (months      )
   Biowin4 (Primary Survey Model) :   3.1716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0577
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4208
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  29.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.8329 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.981E+004
      Log Koc:  4.697 

 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 = 2.939 (BCF = 869)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.521E+007  hours   (3.967E+006 days)
    Half-Life from Model Lake : 1.039E+009  hours   (4.328E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000361        1.24         1000       
   Water     7.13            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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