ChemSpider 2D Image | gibberellin A9 | C19H24O4

gibberellin A9

  • Molecular FormulaC19H24O4
  • Average mass316.392 Da
  • Monoisotopic mass316.167450 Da
  • ChemSpider ID10222078

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,5R,8R,9S,10R)-11-Methyl-6-methylen-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecan-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,5R,8R,9S,10R)-11-Methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid [ACD/IUPAC Name]
(1R,4aR,4bR,7R,9aR,10S,10aR)-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
427-77-0 [RN]
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, dodecahydro-1-methyl-8-methylene-13-oxo-, (4aR,4bR,7R,9aR,10S,10aR)- [ACD/Index Name]
Acide (1R,2R,5R,8R,9S,10R)-11-méthyl-6-méthylène-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadécane-9-carboxylique [French] [ACD/IUPAC Name]
gibberellin A9
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid; 1β-methyl-8-methylidene-13-oxo-4a,1α-epoxymethano-4aα,4bb
(1R,2R,5R,8R,9S,10R,11R)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid; 1β-methyl-8-methylidene-13-oxo-4a,1α-epoxymethano-4aα,4bβ-gibbane-10β-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SWC5WIK98K [DBID]
UNII:SWC5WIK98K [DBID]
  • Miscellaneous

    • Chemical Class:

      A C<smallsub>19</smallsub>-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. ChEBI CHEBI:29605
      A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants. Initially identified in Gibberella fujikuroi it differs from gibberellin A1 in t he absence of OH groups at C-2 and C-7 (gibbane numberings). ChEBI CHEBI:29605

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.5±6.0 kJ/mol
Flash Point: 192.3±23.6 °C
Index of Refraction: 1.595
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 34.61
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 243.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-007 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):  37.25
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2920
   Biowin2 (Non-Linear Model)     :   0.1266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6993
   Biowin6 (MITI Non-Linear Model):   0.3506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7169
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.00893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8685 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.891 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2151
      Log Koc:  3.333 

 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: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+005  hours   (3.238E+004 days)
    Half-Life from Model Lake : 8.479E+006  hours   (3.533E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0233          3.25         1000       
   Water     13              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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