ChemSpider 2D Image | 5,6-EPOXYTRETINOIN | C20H28O3

5,6-EPOXYTRETINOIN

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID4515523

  • 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-1-yl)-2,4,6,8-nonatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraensäure [German] [ACD/IUPAC Name]
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)nona-2,4,6,8-tetraenoic acid
13100-69-1 [RN]
2,4,6,8-Nonatetraenoic acid, 3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-, (2E,4E,6E,8E)- [ACD/Index Name]
5,6-Epoxy-5,6-dihydroretinoic acid
5,6-Epoxy-5,6-dihydro-Retinoic acid
5,6-Epoxy-all-trans-Retinoic Acid
5,6-EPOXYTRETINOIN
Acide (2E,4E,6E,8E)-3,7-diméthyl-9-(2,2,6-triméthyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatétraénoïque [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R1UDJ9769D [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 455.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.4±6.0 kJ/mol
Flash Point: 155.1±14.7 °C
Index of Refraction: 1.579
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 150.03
ACD/KOC (pH 5.5): 729.40
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 11.61
Polar Surface Area: 50 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 287.2±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 4.43E-006 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):  0.08963
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.105E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2296
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2194  (months      )
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2546
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4361
 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):  0.000591 Pa (4.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4745 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1794
      Log Koc:  3.254 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.893E+011  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.438E+010  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.902E+004  hours   (3709 days)
    Half-Life from Model Lake : 9.713E+005  hours   (4.047E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00704         0.79         1000       
   Water     2.08            1.44e+003    1000       
   Soil      35.9            2.88e+003    1000       
   Sediment  62              1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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