ChemSpider 2D Image | gibberellin A1 | C19H24O6

gibberellin A1

  • Molecular FormulaC19H24O6
  • Average mass348.390 Da
  • Monoisotopic mass348.157288 Da
  • ChemSpider ID4444071

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,5S,8S,9S,10R,12S)-5,12-Dihydroxy-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,5S,8S,9S,10R,12S)-5,12-Dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid [ACD/IUPAC Name]
(1S,2S,4aR,4bR,7S,9aS,10S,10aR)-2,7-dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, dodecahydro-2,7-dihydroxy-1-methyl-8-methylene-13-oxo-, (2S,4aR,4bR,7S,9aS,10S,10aR)- [ACD/Index Name]
545-97-1 [RN]
Acide (1R,2R,5S,8S,9S,10R,12S)-5,12-dihydroxy-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 A1
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-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,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadecane-9-carboxylic acid; 2β,7α-dihydroxy-1β-methyl-8-methylidene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 619.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.3±6.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction: 1.639
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): -2.91
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: 69.0±5.0 dyne/cm
Molar Volume: 238.6±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  4263
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1503.3 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 :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2516
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2456  (months      )
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8131
   Biowin6 (MITI Non-Linear Model):   0.4077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7983
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 13.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9717 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.605 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    :  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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+011  hours   (2.544E+010 days)
    Half-Life from Model Lake :  6.66E+012  hours   (2.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000944        2.83         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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