ChemSpider 2D Image | (1R,2S,4R,5R,8R,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aR,5R,7R,7aS)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C29H40O6

(1R,2S,4R,5R,8R,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aR,5R,7R,7aS)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC29H40O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293570

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2S,4R,5R,8R,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aR,5R,7R,7aS)-7-methyl-3-methylenehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
(1R,2S,4R,5R,8R,9S,11R)-9-Formyl-13-isopropyl-5-methyl-2-({[(3aR,5R,7R,7aS)-7-methyl-3-methylenhexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}methyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4-formyl-8a-[[[(3aR,5R,7R,7aS)-hexahydro-7-methyl-3-methylene-2H-furo[2,3-c]pyran-5-yl]oxy]methyl]-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl )-, (1R,3aR,4S,4aR,7R,7aR,8aS)- [ACD/Index Name]
Acide (1R,2S,4R,5R,8R,9S,11R)-9-formyl-13-isopropyl-5-méthyl-2-({[(3aR,5R,7R,7aS)-7-méthyl-3-méthylènehexahydro-2H-furo[2,3-c]pyran-5-yl]oxy}méthyl)tétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carb oxylique [French] [ACD/IUPAC Name]

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

DVSA-103 [DBID]
GM-237354 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-009 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):  0.03294
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -13.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7197
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8527  (months      )
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7122
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6884 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  523.4
      Log Koc:  2.719 

 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: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.556E+011  hours   (2.315E+010 days)
    Half-Life from Model Lake : 6.061E+012  hours   (2.525E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       7.51e-006       0.828        1000       
   Water     3.43            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  39.4            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

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