ChemSpider 2D Image | 1-(4-Methoxyphenyl)-N-(2-phenylethyl)cyclopentanecarboxamide | C21H25NO2

1-(4-Methoxyphenyl)-N-(2-phenylethyl)cyclopentanecarboxamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID846431

More details:

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

1-(4-Methoxyphenyl)-N-(2-phenylethyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-N-(2-phenylethyl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-N-(2-phényléthyl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-(4-methoxyphenyl)-N-(2-phenylethyl)- [ACD/Index Name]
[(4-methoxyphenyl)cyclopentyl]-N-(2-phenylethyl)carboxamide
1-(4-Methoxy-phenyl)-cyclopentanecarboxylic acid phenethyl-amide
1-(4-METHOXYPHENYL)-N-(2-PHENYLETHYL)CYCLOPENTANE-1-CARBOXAMIDE

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

A3551/0150578 [DBID]
ZINC00618965 [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: 532.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±29.8 °C
Index of Refraction: 1.570
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1266.37
ACD/KOC (pH 5.5): 5786.45
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1266.37
ACD/KOC (pH 7.4): 5786.46
Polar Surface Area: 38 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 292.6±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.1E-008 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):  0.4504
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -9.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9345
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1071  (months      )
   Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2864
   Biowin6 (MITI Non-Linear Model):   0.1356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1841
 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):  1.08E-005 Pa (8.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3749 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+005
      Log Koc:  5.289 

 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 = 3.175 (BCF = 1496)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.122E+007  hours   (2.551E+006 days)
    Half-Life from Model Lake : 6.678E+008  hours   (2.783E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00103         5.1          1000       
   Water     6.06            1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

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