ChemSpider 2D Image | Gibberellin A44 diacid | C20H28O6

Gibberellin A44 diacid

  • Molecular FormulaC20H28O6
  • Average mass364.433 Da
  • Monoisotopic mass364.188599 Da
  • ChemSpider ID389745

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1α,4aα,4bβ,10β)-7-Hydroxy-4a-(hydroxymethyl)-1-methyl-8-methylenegibbane-1,10-dicarboxylic acid [ACD/IUPAC Name]
(1α,4aα,4bβ,10β)-7-Hydroxy-4a-(hydroxymethyl)-1-methyl-8-methylengibban-1,10-dicarbonsäure [German] [ACD/IUPAC Name]
88373-65-3 [RN]
Acide (1α,4aα,4bβ,10β)-7-hydroxy-4a-(hydroxyméthyl)-1-méthyl-8-méthylènegibbane-1,10-dicarboxylique [French] [ACD/IUPAC Name]
Gibbane-1,10-dicarboxylic acid, 7-hydroxy-4a-(hydroxymethyl)-1-methyl-8-methylene-, (1α,4aα,4bβ,10β)- [ACD/Index Name]
Gibberellin A44 diacid
(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-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)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid; 7-hydroxy-4a-(hydroxymethyl)-1β-methyl-8-methylidene-4
(1S,2S,3S,4R,8R,9R,12S)-12-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0(1,9).0(3,8)]pentadecane-2,4-dicarboxylic acid; 7-hydroxy-4a-(hydroxymethyl)-1β-methyl-8-methylidene-4aα,4bβ-gibbane-1α,10β-dicarboxylic acid
7-hydroxy-4a-(hydroxymethyl)-1β-methyl-8-methylidene-4aα,4bβ-gibbane-1α,10β-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06095 [DBID]
CHEBI:27531 [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: 562.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 308.3±26.6 °C
Index of Refraction: 1.616
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 67.0±5.0 dyne/cm
Molar Volume: 264.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-014  (Modified Grain method)
    Subcooled liquid VP: 8.01E-012 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):  238.2
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  289.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -15.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1424
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6595
   Biowin6 (MITI Non-Linear Model):   0.2054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9169
 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):  1.07E-009 Pa (8.01E-012 mm Hg)
  Log Koa (Koawin est  ): 17.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+003 
       Octanol/air (Koa) model:  2.81E+004 
   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 =  76.4848 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.678 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    :  179
      Log Koc:  2.253 

 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: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.99E+013  hours   (2.079E+012 days)
    Half-Life from Model Lake : 5.443E+014  hours   (2.268E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3.51e-005       2.95         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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