ChemSpider 2D Image | gibberellin A19 | C20H26O6

gibberellin A19

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID4573832

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1α,4aα,4bβ,10β)-4a-Formyl-7-hydroxy-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid [ACD/IUPAC Name]
(1α,4aα,4bβ,10β)-4a-Formyl-7-hydroxy-1-methyl-8-methylengibban-1,10-dicarbonsäure [German] [ACD/IUPAC Name]
6980-44-5 [RN]
Acide (1α,4aα,4bβ,10β)-4a-formyl-7-hydroxy-1-méthyl-8-méthylènegibbane-1,10-dicarboxylique [French] [ACD/IUPAC Name]
Gibbane-1,10-dicarboxylic acid, 4a-formyl-7-hydroxy-1-methyl-8-methylene-, (1α,4aα,4bβ,10β)- [ACD/Index Name]
gibberellin A19
(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid
(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid; 4a-formyl-7α-hydroxy-1-methyl-8-methylidene-4aα,4bβ-gib
(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid; 4a-formyl-7α-hydroxy-1-methyl-8-methylidene-4aα,4bβ-gibbane-1α,10β-dicarboxylic acid
(1S,2S,3S,4R,8R,9R,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0??,?.0??,?]pentadecane-2,4-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28731 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 302.3±26.6 °C
Index of Refraction: 1.607
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 264.0±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  1851
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.592E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -16.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2693
   Biowin2 (Non-Linear Model)     :   0.3626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8663
   Biowin6 (MITI Non-Linear Model):   0.5038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9531
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 18.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  5.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1819 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 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    :  373.3
      Log Koc:  2.572 

 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: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.629E+015  hours   (1.095E+014 days)
    Half-Life from Model Lake : 2.868E+016  hours   (1.195E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.32e-008       2.2          1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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