ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]-3-cyclopentylpropanamide | C21H25NO2

N-[4-(Benzyloxy)phenyl]-3-cyclopentylpropanamide

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID846064

More details:

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

Cyclopentanepropanamide, N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]-3-cyclopentylpropanamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-3-cyclopentylpropanamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-3-cyclopentylpropanamide [French] [ACD/IUPAC Name]
3-cyclopentyl-N-(4-phenylmethoxyphenyl)propanamide
695168-21-9 [RN]
N-(4-Benzyloxy-phenyl)-3-cyclopentyl-propionamide

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

ZINC00618401 [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: 527.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.6±25.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2859.63
    ACD/KOC (pH 5.5): 10366.12
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2859.77
    ACD/KOC (pH 7.4): 10366.61
    Polar Surface Area: 38 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 288.5±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-010  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.1339
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0637
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5904
 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):  7.57E-006 Pa (5.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  37.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0615 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.598E+004
      Log Koc:  4.663 

 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 = 3.650 (BCF = 4465)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+007  hours   (6.171E+005 days)
    Half-Life from Model Lake : 1.616E+008  hours   (6.732E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.00689         7.76         1000       
   Water     4.74            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  40              8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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