Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylic acid | C19H22O6

5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID455898

More details:

Date of deprecation: 11:16, Jul 20, 2015
Reason for deprecation: Deprecate record: no defined stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2,7-dihydroxy-1-methyl-8-methylene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, 1,2,4b,5,6,7,8,9,10,10a-decahydro-2,7-dihydroxy-1-methyl-8-methylene-13-oxo- [ACD/Index Name]
5,12-Dihydroxy-11-methyl-6-methylen-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-9-carbonsäure [German] [ACD/IUPAC Name]
5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid [ACD/IUPAC Name]
Acide 5,12-dihydroxy-11-méthyl-6-méthylène-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadéc-13-ène-9-carboxylique [French] [ACD/IUPAC Name]
(+)-Gibberillic acid
(1α,2β,4aα,4bβ,10β)-2,4a,7-Trihydroxy-1-methyl-8-methylgibb-3-ene-1,10-dicarboxylic acid 1,4a-lactone
2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene 1,10-carboxylic acid 1-4 lactone
2,4a,7-Trihydroxy-1-methyl-8-methylenegibb-3-ene-1,10-dicarboxylic acid, 1,4a-lactone, (1α,2β,4aα,4bβ,10β)-
2,7-dihydroxy-1-methyl-8-methylidene-13-oxo-1,2,4b,5,6,7,8,9,10,10a-decahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
More...

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

ChemDiv1_027161 [DBID]
EU-0099965 [DBID]
NCI-C55823 [DBID]
NSC 14190 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2653 (estimated with error: 174) NIST Spectra mainlib_53920, mainlib_256446, replib_234043

    • Retention Index (Normal Alkane):

      2393.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 77065; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 231.4±25.0 °C
Index of Refraction: 1.661
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 232.0±5.0 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) =  0.45
    Log Kow (Exper. database match) =  0.24
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    MP  (exp database):  234 deg C
    Subcooled liquid VP: 2.39E-011 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):  1.009e+004
       log Kow used: 0.24 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L ( deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1279.4 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (exp database)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2525
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7920
   Biowin6 (MITI Non-Linear Model):   0.3249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7054
 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):  3.19E-009 Pa (2.39E-011 mm Hg)
  Log Koa (Koawin est  ): 13.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  941 
       Octanol/air (Koa) model:  6.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6247 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (expkow database)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.897E+011  hours   (2.874E+010 days)
    Half-Life from Model Lake : 7.524E+012  hours   (3.135E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00176         1.68         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 980 hr

Click to predict properties on the Chemicalize site


Advertisement