ChemSpider 2D Image | (1alpha,4aalpha,4bbeta,10beta)-10-Formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid | C20H28O3

(1α,4aα,4bβ,10β)-10-Formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID389743
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(1α,4aα,4bβ,10β)-10-Formyl-1,4a-dimethyl-8-methylenegibbane-1-carboxylic acid [ACD/IUPAC Name]
(1α,4aα,4bβ,10β)-10-Formyl-1,4a-dimethyl-8-methylengibban-1-carbonsäure [German] [ACD/IUPAC Name]
Acide (1α,4aα,4bβ,10β)-10-formyl-1,4a-diméthyl-8-méthylènegibbane-1-carboxylique [French] [ACD/IUPAC Name]
Gibbane-1-carboxylic acid, 10-formyl-1,4a-dimethyl-8-methylene-, (1α,4aα,4bβ,10β)- [ACD/Index Name]
19436-07-8 [RN]
Gibberellin A12 aldehyde

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

C06093 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 454.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.3±6.0 kJ/mol
Flash Point: 242.9±25.2 °C
Index of Refraction: 1.558
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 62.30
ACD/KOC (pH 5.5): 345.74
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.44
Polar Surface Area: 54 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 272.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.7E-006 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):  1.56
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4024
   Biowin2 (Non-Linear Model)     :   0.7630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7672
   Biowin6 (MITI Non-Linear Model):   0.4254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8458
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  0.236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6428 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 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): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2578
      Log Koc:  3.411 

 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: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.031E+005  hours   (2.096E+004 days)
    Half-Life from Model Lake : 5.489E+006  hours   (2.287E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0137          2.43         1000       
   Water     9.21            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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