ChemSpider 2D Image | 3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(1-phenylcyclopentyl)methyl]propanamide | C29H33NO2

3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(1-phenylcyclopentyl)methyl]propanamide

  • Molecular FormulaC29H33NO2
  • Average mass427.578 Da
  • Monoisotopic mass427.251129 Da
  • ChemSpider ID2975043

More details:

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

3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(1-phenylcyclopentyl)methyl]propanamid [German] [ACD/IUPAC Name]
3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(1-phenylcyclopentyl)methyl]propanamide [ACD/IUPAC Name]
3-(2-Hydroxy-3,4-diméthylphényl)-3-phényl-N-[(1-phénylcyclopentyl)méthyl]propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 2-hydroxy-3,4-dimethyl-β-phenyl-N-[(1-phenylcyclopentyl)methyl]- [ACD/Index Name]
516470-69-2 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 645.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 344.1±31.5 °C
    Index of Refraction: 1.594
    Molar Refractivity: 130.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16207.01
    ACD/KOC (pH 5.5): 35883.12
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16182.94
    ACD/KOC (pH 7.4): 35829.81
    Polar Surface Area: 49 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 383.4±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 4.32E-012 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):  0.005839
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  -12.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1062
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8638  (months      )
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9471
 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):  5.76E-010 Pa (4.32E-012 mm Hg)
  Log Koa (Koawin est  ): 19.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E+003 
       Octanol/air (Koa) model:  2.3E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.9342 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.499E+007
      Log Koc:  7.929 

 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 = 4.570 (BCF = 3.713e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+011  hours   (1.277E+010 days)
    Half-Life from Model Lake : 3.344E+012  hours   (1.393E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.00266         1.61         1000       
   Water     1.29            1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 5.83e+003 hr

    Click to predict properties on the Chemicalize site


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