ChemSpider 2D Image | (2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-Hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-4,6-dimethyl-2,4,6-heptatrienoic acid | C25H34O5

(2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-Hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-4,6-dimethyl-2,4,6-heptatrienoic acid

  • Molecular FormulaC25H34O5
  • Average mass414.534 Da
  • Monoisotopic mass414.240631 Da
  • ChemSpider ID8963267

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-Hydroxy-2-(3-hydroxy-2-oxopropyliden)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]-4,6-dimethyl-2,4,6-heptatriensäure [German] [ACD/IUPAC Name]
(2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-Hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]-4,6-dimethyl-2,4,6-heptatrienoic acid [ACD/IUPAC Name]
2,4,6-Heptatrienoic acid, 4,6-dimethyl-7-[(1R,2E,4aS,6S,7R,8R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-7-hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1-naphthalenyl]-, (2E,4E,6E)- [ACD/Index Name]
Acide (2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-hydroxy-2-(3-hydroxy-2-oxopropylidène)-3,6,8-triméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]-4,6-diméthyl-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]
(2E,4E,6E)-7-((1R,4aS,6S,7R,8R,8aR)-7-hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4,6-dimethylhepta-2,4,6-trienoic acid
(2E,4E,6E)-7-[(1R,2E,4aS,6S,7R,8R,8aR)-7-hydroxy-2-(3-hydroxy-2-oxopropylidene)-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4,6-dimethylhepta-2,4,6-trienoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL490334/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 343.2±28.0 °C
Index of Refraction: 1.608
Molar Refractivity: 121.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 45.14
ACD/KOC (pH 5.5): 313.31
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.01
Polar Surface Area: 95 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 351.4±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-015  (Modified Grain method)
    Subcooled liquid VP: 3.32E-013 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):  0.06673
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9472
   Biowin2 (Non-Linear Model)     :   0.3888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2830
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2002
 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):  4.43E-011 Pa (3.32E-013 mm Hg)
  Log Koa (Koawin est  ): 14.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+004 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 502.2603 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 504.5213 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.333 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.264 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   444.979980 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   445.067474 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.709 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.708 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113
      Log Koc:  2.053 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.846E+007  hours   (2.019E+006 days)
    Half-Life from Model Lake : 5.286E+008  hours   (2.203E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.00306         0.0551       1000       
   Water     9.12            360          1000       
   Soil      40.1            720          1000       
   Sediment  50.8            3.24e+003    0          
     Persistence Time: 865 hr

Click to predict properties on the Chemicalize site


Advertisement