ChemSpider 2D Image | Retinal, 3,4-didehydro-5,6-epoxy-5,6-dihydro- | C20H26O2

Retinal, 3,4-didehydro-5,6-epoxy-5,6-dihydro-

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID4952644

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)-2,4,6,8-nonatetraenal [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)-2,4,6,8-nonatetraenal [German] [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Diméthyl-9-(2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-4-én-1-yl)-2,4,6,8-nonatétraénal [French] [ACD/IUPAC Name]
2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl)-, (2E,4E,6E,8E)- [ACD/Index Name]
Retinal, 3,4-didehydro-5,6-epoxy-5,6-dihydro-
(2E,4E,6E,8E)-3,7-DIMETHYL-9-{2,2,6-TRIMETHYL-7-OXABICYCLO[4.1.0]HEPT-4-EN-1-YL}NONA-2,4,6,8-TETRAENAL
20008-03-1 [RN]
5,6-Epoxy-3-dehydroretinal

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 165.3±20.9 °C
Index of Refraction: 1.575
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 332.81
ACD/KOC (pH 5.5): 2223.29
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.81
ACD/KOC (pH 7.4): 2223.29
Polar Surface Area: 30 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 283.2±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-006  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.1155
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1613 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -4.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0090
   Biowin2 (Non-Linear Model)     :   0.0661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9170  (months      )
   Biowin4 (Primary Survey Model) :   3.1438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5113
   Biowin6 (MITI Non-Linear Model):   0.1552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4074
 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):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.00376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.9194 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.381 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.244900 E-17 cm3/molecule-sec
      Half-Life =     0.158 Days (at 7E11 mol/cm3)
      Half-Life =      3.796 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4130
      Log Koc:  3.616 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.056E+010  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  7.165E+009  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.001  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.840 (BCF = 6924)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      798.2  hours   (33.26 days)
    Half-Life from Model Lake :       8852  hours   (368.8 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00948         0.714        1000       
   Water     3.39            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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