ChemSpider 2D Image | (6S,13cis)-20-Oxo-4,5-didehydro-5,6,7,8,11,12-hexahydroretinal | C20H30O2

(6S,13cis)-20-Oxo-4,5-didehydro-5,6,7,8,11,12-hexahydroretinal

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID10478061

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S,13cis)-20-Oxo-4,5-didehydro-5,6,7,8,11,12-hexahydroretinal [ACD/IUPAC Name]
(6S,13cis)-20-Oxo-4,5-didehydro-5,6,7,8,11,12-hexahydroretinal [German] [ACD/IUPAC Name]
(6S,13cis)-20-Oxo-4,5-didéhydro-5,6,7,8,11,12-hexahydrorétinal [French] [ACD/IUPAC Name]
Retinal, 4,5-didehydro-5,6,7,8,11,12-hexahydro-20-oxo-, (6S,13cis)- [ACD/Index Name]
ruberoside D

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

Density: 0.9±0.1 g/cm3
Boiling Point: 423.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 158.4±24.3 °C
Index of Refraction: 1.483
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8711.96
ACD/KOC (pH 5.5): 23010.45
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8711.96
ACD/KOC (pH 7.4): 23010.45
Polar Surface Area: 34 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 323.7±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 1.43E-005 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):  0.005317
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9889
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9725
   Biowin6 (MITI Non-Linear Model):   0.8705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1115
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.5646 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.546005 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.068 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5681
      Log Koc:  3.754 

 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 = 4.215 (BCF = 1.64e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      944.6  hours   (39.36 days)
    Half-Life from Model Lake : 1.045E+004  hours   (435.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00387         0.248        1000       
   Water     2               900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement