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Search term: MF = 'C_{20}H_{28}O_{3}'

ChemSpider 2D Image | 4-Hydroxyretinoic acid | C20H28O3

4-Hydroxyretinoic acid

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4943093
  • Double-bond stereo - Double-bond stereo


More details:






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

4-hydroxy-Retinoic acid
4-Hydroxyretinoic acid [ACD/IUPAC Name]
4-Hydroxyrétinoïque acide [French] [ACD/IUPAC Name]
all-trans-4-hydroxyretinoic acid
Retinoic acid, 4-hydroxy- [ACD/Index Name]
(2E,4E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-hydroxy-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid
(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
(7E,9E,11E,13E)-4-hydroxyretinoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63795 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 274.2±21.9 °C
Index of Refraction: 1.574
Molar Refractivity: 97.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 351.60
ACD/KOC (pH 5.5): 1335.15
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 21.23
Polar Surface Area: 58 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 294.1±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 6.92E-009 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):  0.3198
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2441 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -7.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6444
   Biowin2 (Non-Linear Model)     :   0.1904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.0305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2182
 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):  9.23E-007 Pa (6.92E-009 mm Hg)
  Log Koa (Koawin est  ): 14.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  35.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.7081 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.413 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.625000 E-17 cm3/molecule-sec
      Half-Life =     0.028 Days (at 7E11 mol/cm3)
      Half-Life =     40.621 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1013
      Log Koc:  3.005 

 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: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+006  hours   (1.251E+005 days)
    Half-Life from Model Lake : 3.274E+007  hours   (1.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0143          0.331        1000       
   Water     5.8             360          1000       
   Soil      33.3            720          1000       
   Sediment  60.9            3.24e+003    0          
     Persistence Time: 1.07e+003 hr




                    

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