ChemSpider 2D Image | N-(4-Methoxyphenyl)-1-phenylcyclopentanecarboxamide | C19H21NO2

N-(4-Methoxyphenyl)-1-phenylcyclopentanecarboxamide

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID732956

More details:

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

Cyclopentanecarboxamide, N-(4-methoxyphenyl)-1-phenyl- [ACD/Index Name]
N-(4-Methoxyphenyl)-1-phenylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-1-phenylcyclopentanecarboxamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-1-phénylcyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-Phenyl-cyclopentanecarboxylic acid (4-methoxy-phenyl)-amide
332392-06-0 [RN]
MFCD01898019 [MDL number]
MS-10148
N-(4-methoxyphenyl)(phenylcyclopentyl)carboxamide
N-(4-METHOXYPHENYL)(PHENYLCYCLOPENTYL)FORMAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13489181 [DBID]
BAS 01579271 [DBID]
ZINC00367079 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±26.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 87.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 704.90
    ACD/KOC (pH 5.5): 3804.39
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 704.95
    ACD/KOC (pH 7.4): 3804.62
    Polar Surface Area: 38 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 253.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-009  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  1.454
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8931
   Biowin2 (Non-Linear Model)     :   0.9787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.5556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.2063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0883
 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):  4.11E-005 Pa (3.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0731 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.725 
       Mackay model           :  0.854 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9181 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+004
      Log Koc:  4.104 

 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 = 2.865 (BCF = 732.1)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+007  hours   (1.038E+006 days)
    Half-Life from Model Lake : 2.717E+008  hours   (1.132E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000813        10.7         1000       
   Water     7.38            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.83            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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