ChemSpider 2D Image | 3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenyl-2-propanyl)propanamide | C26H29NO2

3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenyl-2-propanyl)propanamide

  • Molecular FormulaC26H29NO2
  • Average mass387.514 Da
  • Monoisotopic mass387.219818 Da
  • ChemSpider ID2681522

More details:

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

3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenyl-2-propanyl)propanamid [German] [ACD/IUPAC Name]
3-(2-Hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenyl-2-propanyl)propanamide [ACD/IUPAC Name]
3-(2-Hydroxy-3,4-diméthylphényl)-3-phényl-N-(1-phényl-2-propanyl)propanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 2-hydroxy-3,4-dimethyl-N-(1-methyl-2-phenylethyl)-β-phenyl- [ACD/Index Name]
(3R)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(2R)-1-phenylpropan-2-yl]propanamide
(3S)-3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-[(2S)-1-phenylpropan-2-yl]propanamide
3-(2-hydroxy-3,4-dimethylphenyl)-3-phenyl-N-(1-phenylpropan-2-yl)propanamide
3-(2-hydroxy-3,4-dimethylphenyl)-N-(1-methyl-2-phenylethyl)-3-phenylpropanamide
3-(2-Hydroxy-3,4-dimethyl-phenyl)-N-(1-methyl-2-phenyl-ethyl)-3-phenyl-propionamide
331964-80-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 614.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 325.3±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3819.70
    ACD/KOC (pH 5.5): 12752.87
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3814.01
    ACD/KOC (pH 7.4): 12733.84
    Polar Surface Area: 49 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 350.1±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-013  (Modified Grain method)
    Subcooled liquid VP: 5.72E-011 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):  0.1398
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.119E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3639
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0896  (months      )
   Biowin4 (Primary Survey Model) :   3.2694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1347
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5260
 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):  7.63E-009 Pa (5.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  393 
       Octanol/air (Koa) model:  1.11E+006 
   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 = 163.2554 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  1.278E+007
      Log Koc:  7.107 

 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 = 3.806 (BCF = 6399)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+011  hours   (1.254E+010 days)
    Half-Life from Model Lake : 3.283E+012  hours   (1.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.000262        1.57         1000       
   Water     2.81            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  44.4            1.3e+004     0          
     Persistence Time: 4.94e+003 hr

    Click to predict properties on the Chemicalize site


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