ChemSpider 2D Image | 6-Hydroxy bexarotene | C24H28O3

6-Hydroxy bexarotene

  • Molecular FormulaC24H28O3
  • Average mass364.477 Da
  • Monoisotopic mass364.203857 Da
  • ChemSpider ID8242897

More details:






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

368451-07-4 [RN]
4-[1-(6-Hydroxy-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)vinyl]benzoic acid [ACD/IUPAC Name]
4-[1-(6-Hydroxy-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalinyl)vinyl]benzoesäure [German] [ACD/IUPAC Name]
6-Hydroxy bexarotene
Acide 4-[1-(6-hydroxy-3,5,5,8,8-pentaméthyl-5,6,7,8-tétrahydro-2-naphtalényl)vinyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-6-hydroxy-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]- [ACD/Index Name]
4-[1-(5,6,7,8-tetrahydro-6-hydroxy-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-benzoic acid
4-[1-(5,6,7,8-Tetrahydro-6-hydroxy-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid
6-HYDROXYBEXAROTENE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 527.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 287.0±26.6 °C
Index of Refraction: 1.572
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 1763.30
ACD/KOC (pH 5.5): 2863.59
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 56.71
ACD/KOC (pH 7.4): 92.10
Polar Surface Area: 58 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 331.3±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-012  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 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):  0.05043
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5964
   Biowin2 (Non-Linear Model)     :   0.1830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1424  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4381
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9243
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  5.74E+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 =  77.8781 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  9360
      Log Koc:  3.971 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.789E+009  hours   (1.579E+008 days)
    Half-Life from Model Lake : 4.134E+010  hours   (1.722E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00308         0.82         1000       
   Water     1.77            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 5.17e+003 hr




                    

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