ChemSpider 2D Image | Fenretinide | C26H33NO2


  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID4450416
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

15-[(4-Hydroxyphenyl)amino]retinal [ACD/IUPAC Name]
15-[(4-Hydroxyphenyl)amino]retinal [German] [ACD/IUPAC Name]
15-[(4-Hydroxyphényl)amino]rétinal [French] [ACD/IUPAC Name]
4-Hydroxyphenyl retinamide
65646-68-6 [RN]
Fenretinide [Wiki]

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

5516 [DBID]
CHEBI:42588 [DBID]
AIDS210898 [DBID]
AIDS-210898 [DBID]
Bio1_000134 [DBID]
Bio1_000623 [DBID]
Bio1_001112 [DBID]
Bio2_000139 [DBID]
Bio2_000619 [DBID]
BRN 5769490 [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: 597.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 315.2±27.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 125.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.41
    ACD/LogD (pH 5.5): 6.49
    ACD/BCF (pH 5.5): 50109.84
    ACD/KOC (pH 5.5): 80496.50
    ACD/LogD (pH 7.4): 6.49
    ACD/BCF (pH 7.4): 49967.88
    ACD/KOC (pH 7.4): 80268.45
    Polar Surface Area: 49 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 361.9±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) =  8.03
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.85E-013  (Modified Grain method)
        Subcooled liquid VP: 9.91E-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):  0.000475
           log Kow used: 8.03 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.19341 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.11E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.261E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.03  (KowWin est)
      Log Kaw used:  -9.343  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.373
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7032
       Biowin2 (Non-Linear Model)     :   0.3374
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1239  (months      )
       Biowin4 (Primary Survey Model) :   3.3745  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0630
       Biowin6 (MITI Non-Linear Model):   0.0039
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5661
     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):  1.32E-008 Pa (9.91E-011 mm Hg)
      Log Koa (Koawin est  ): 17.373
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  227 
           Octanol/air (Koa) model:  5.79E+004 
       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 = 346.7584 E-12 cm3/molecule-sec
          Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.209 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    24.180000 E-17 cm3/molecule-sec
          Half-Life =     0.047 Days (at 7E11 mol/cm3)
          Half-Life =      1.137 Hrs
       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    :  9.92E+005
          Log Koc:  5.997 
     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 = 3.393 (BCF = 2469)
           log Kow used: 8.03 (estimated)
     Volatilization from Water:
        Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.044E+008  hours   (4.349E+006 days)
        Half-Life from Model Lake : 1.139E+009  hours   (4.744E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              94.02  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.24  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       0.00442         0.448        1000       
       Water     1.4             1.44e+003    1000       
       Soil      30.2            2.88e+003    1000       
       Sediment  68.4            1.3e+004     0          
         Persistence Time: 4.71e+003 hr

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