ChemSpider 2D Image | vaticinone | C29H44O2

vaticinone

  • Molecular FormulaC29H44O2
  • Average mass424.659 Da
  • Monoisotopic mass424.334137 Da
  • ChemSpider ID552866

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-Tetramethyl-1-[(2R,4E)-6-oxo-4-hepten-2-yl]tetradecahydro-7H-cyclopenta[a]cyclopropa[e]phenanthren-7-on [German] [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-Tetramethyl-1-[(2R,4E)-6-oxo-4-hepten-2-yl]tetradecahydro-7H-cyclopenta[a]cyclopropa[e]phenanthren-7-one [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-Tétraméthyl-1-[(2R,4E)-6-oxo-4-heptén-2-yl]tétradécahydro-7H-cyclopenta[a]cyclopropa[e]phénanthrén-7-one [French] [ACD/IUPAC Name]
(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-Tetramethyl-1-[(2R,4E)-6-oxohept-4-en-2-yl]tetradecahydro-7H-cyclopenta[a]cyclopropa[e]phenanthren-7-one (non-preferred name)
(23E)-27-nor-Cycloart-23-en-3,25-dione
rel-(1R,3aS,3bS,5aR,9aR,10aS,12aR)-3a,6,6,12a-tetramethyl-1-[(1R,3E)-1-methyl-5-oxohex-3-en-1-yl]tetradecahydro-7H-cyclopenta[a]cyclopropa[e]phenanthren-7-one (non-preferred name)
vaticinone
4,4,13,14-Tetramethyl-17-(1-methyl-5-oxo-hex-3-enyl)-tetradecahydro-cyclopropa[9,10]cyclopenta[a]phenanthren-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498062/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 194.4±19.6 °C
Index of Refraction: 1.542
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57333.20
ACD/KOC (pH 5.5): 88643.84
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 57333.20
ACD/KOC (pH 7.4): 88643.84
Polar Surface Area: 34 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 41.2±5.0 dyne/cm
Molar Volume: 400.8±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) =  8.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 6.49E-007 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):  0.0001227
       log Kow used: 8.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4485e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.782E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.48  (KowWin est)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3606
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4234  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2508
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3450
 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):  8.65E-005 Pa (6.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8312 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.6712 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.441E+005
      Log Koc:  5.809 

 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 = 2.780 (BCF = 602.1)
       log Kow used: 8.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5158  hours   (214.9 days)
    Half-Life from Model Lake : 5.644E+004  hours   (2352 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0112          2.91         1000       
   Water     0.736           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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