ChemSpider 2D Image | 4,14-Retro-retinol | C20H30O

4,14-Retro-retinol

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID4527129

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z,8E,10E,12E)-4,5,6,7,8,9,10,11,12,13-Decadehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinol
(6Z,8E,10E,12E)-4,5-Didehydro-5,14-dihydroretinol [ACD/IUPAC Name]
(6Z,8E,10E,12E)-4,5-Didehydro-5,14-dihydroretinol [German] [ACD/IUPAC Name]
(6Z,8E,10E,12E)-4,5-Didéhydro-5,14-dihydrorétinol [French] [ACD/IUPAC Name]
4,14-Retro-retinol
Retinol, 4,5-didehydro-5,14-dihydro-, (6Z,8E,10E,12E)- [ACD/Index Name]
(3E,5E,7E,9Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-ol
16729-22-9 [RN]
3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)NONA-3,5,7-TRIEN-1-OL
all-trans-Retro Retinol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 422.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±6.0 kJ/mol
Flash Point: 147.7±16.4 °C
Index of Refraction: 1.548
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10261.94
ACD/KOC (pH 5.5): 25871.85
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10261.94
ACD/KOC (pH 7.4): 25871.85
Polar Surface Area: 20 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 299.9±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  0.01465
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -2.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5860
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2661
   Biowin6 (MITI Non-Linear Model):   0.0606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3924
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 9.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.00216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 431.8291 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.834 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.881248 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     35.200 Min
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.234E+004
      Log Koc:  4.349 

 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 = 3.954 (BCF = 8993)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.27  hours
    Half-Life from Model Lake :        254  hours   (10.58 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00459         0.295        1000       
   Water     1.96            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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