ChemSpider 2D Image | iso-Iguesterin | C28H36O2

iso-Iguesterin

  • Molecular FormulaC28H36O2
  • Average mass404.584 Da
  • Monoisotopic mass404.271515 Da
  • ChemSpider ID291003

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6bS,8aR,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylen-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydro-2(6bH)-picenon [German] [ACD/IUPAC Name]
(6bS,8aR,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylene-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydro-2(6bH)-picenone [ACD/IUPAC Name]
(6bS,8aR,12aR,12bS,14aR)-3-Hydroxy-4,6b,8a,12b,14a-pentaméthyl-11-méthylène-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodécahydro-2(6bH)-picénone [French] [ACD/IUPAC Name]
2(6bH)-Picenone, 7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydro-3-hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylene-, (6bS,8aR,12aR,12bS,14aR)- [ACD/Index Name]
iso-Iguesterin
(6bS,8aR,12aR,12bS,14aR)-3-hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylidene-7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydropicen-2(6bH)-one
2(6bH)Picenone, 7, 8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydro-3-hydroxy-4,6b,8a, 12b,14a-pentamethyl-11-methylene-, (6bα,8aα, 12aα,12bβ,14aα)-
2(6bH)Picenone, 7,8,8a,9,10,11,12,12a,12b,13,14,14a-dodecahydro-3-hydroxy-4,6b,8a,12b,14a-pentamethyl-11-methylene-, (6bα,8aα,12aα,12bβ,14aα)-
B811595K066
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL454064/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC307232 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.9±6.0 kJ/mol
Flash Point: 241.0±22.7 °C
Index of Refraction: 1.594
Molar Refractivity: 121.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 284298.44
ACD/KOC (pH 5.5): 278798.28
ACD/LogD (pH 7.4): 7.45
ACD/BCF (pH 7.4): 267935.94
ACD/KOC (pH 7.4): 262752.34
Polar Surface Area: 37 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 357.3±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-010 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):  0.003576
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -2.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0152
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2413
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3261
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 9.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2948 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.815001 E-17 cm3/molecule-sec
      Half-Life =     0.168 Days (at 7E11 mol/cm3)
      Half-Life =      4.036 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    :  1.905E+005
      Log Koc:  5.280 

 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 = 4.623 (BCF = 4.201e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000191 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.218  hours
    Half-Life from Model Lake :      258.3  hours   (10.76 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00415         0.886        1000       
   Water     0.846           4.32e+003    1000       
   Soil      42.1            8.64e+003    1000       
   Sediment  57.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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