ChemSpider 2D Image | gibberellin A44 | C20H26O5

gibberellin A44

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID4573921

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,5S,8S,9S,10S)-5-Hydroxy-11-methyl-6-methylen-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecan-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,10S)-5-Hydroxy-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid [ACD/IUPAC Name]
36434-15-8 [RN]
5a,8-Methano-4,10b-propano-1H-azuleno[1,2-c]pyran-5-carboxylic acid, decahydro-8-hydroxy-4-methyl-7-methylene-3-oxo-, (4aS,5S,5aS,8S,10aR,10bR)- [ACD/Index Name]
Acide (1R,2R,5S,8S,9S,10S)-5-hydroxy-11-méthyl-6-méthylène-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadécane-9-carboxylique [French] [ACD/IUPAC Name]
gibberellin A44
(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid
(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid; (1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylide
(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1(5,8).0(1,10).0(2,8)]octadecane-9-carboxylic acid; (1R,4aR,4bR,7S,9aS,10S,10aS)-7-hydroxy-1-methyl-8-methylidene-12-oxododecahydro-7,9a-methano-1,4a-(methanooxymethano)benzo[a]azulene-10-carboxylic acid; 7α-hydroxy-1β-methyl-8-methylidene-12-oxo-1α,4a-(methanooxymethano)-4aα,4bβ-gibbane-10β-carboxylic acid
(1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1?,?.0??,???.0??,?]octadecane-9-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28211 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 208.9±23.6 °C
Index of Refraction: 1.609
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.42
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 256.9±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-012  (Modified Grain method)
    Subcooled liquid VP: 4.52E-010 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):  582.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.554 mg/L

 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 :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.200E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0938
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6848
   Biowin6 (MITI Non-Linear Model):   0.3278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2106
 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):  6.03E-008 Pa (4.52E-010 mm Hg)
  Log Koa (Koawin est  ): 13.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.8 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6420 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  183.3
      Log Koc:  2.263 

 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: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+010  hours   (6.985E+008 days)
    Half-Life from Model Lake : 1.829E+011  hours   (7.621E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00108         3.05         1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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