ChemSpider 2D Image | 3-Hydroxyretinal | C20H28O2

3-Hydroxyretinal

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID4719909

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Hydroxyretinal [ACD/IUPAC Name]
3-Hydroxyretinal [German] [ACD/IUPAC Name]
3-Hydroxyrétinal [French] [ACD/IUPAC Name]
3-HYDROXYRETINAL, (3R)-
3-HYDROXYRETINAL, (3S)-
6890-91-1 [RN]
ALL-TRANS-3-HYDROXYRETINAL
Retinal, 3-hydroxy- [ACD/Index Name]
(2E,4E,6E,8E)-9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
(3R)-all-trans-3-hydroxyretinal
More...

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

B0490Y49DC [DBID]
UNII:B0490Y49DC [DBID]
8R3L21VBA6 [DBID]
Y34D43K33F [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 462.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.4±6.0 kJ/mol
Flash Point: 196.7±16.6 °C
Index of Refraction: 1.558
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2115.44
ACD/KOC (pH 5.5): 8354.47
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2115.44
ACD/KOC (pH 7.4): 8354.47
Polar Surface Area: 37 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 296.8±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  0.2628
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -5.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8639
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5496
   Biowin6 (MITI Non-Linear Model):   0.1995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2824
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.9842 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.602 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.669498 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.600 Min
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2283
      Log Koc:  3.359 

 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 = 3.968 (BCF = 9282)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.36E+004  hours   (983.4 days)
    Half-Life from Model Lake : 2.576E+005  hours   (1.073E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00613         0.327        1000       
   Water     3.84            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  61.3            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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