ChemSpider 2D Image | (6alpha,7E,17Z)-5-Oxoophiobola-3,7,17,19-tetraen-25-al | C25H34O2

(6α,7E,17Z)-5-Oxoophiobola-3,7,17,19-tetraen-25-al

  • Molecular FormulaC25H34O2
  • Average mass366.536 Da
  • Monoisotopic mass366.255890 Da
  • ChemSpider ID9501015

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6α,7E,17Z)-5-Oxoophiobola-3,7,17,19-tetraen-25-al [ACD/IUPAC Name]
(6α,7E,17Z)-5-Oxoophiobola-3,7,17,19-tetraen-25-al [German] [ACD/IUPAC Name]
(6α,7E,17Z)-5-Oxoophiobola-3,7,17,19-tétraén-25-al [French] [ACD/IUPAC Name]
Dicyclopenta[a,d]cyclooctene-4-carboxaldehyde, 7-[(1S,2Z)-1,5-dimethyl-2,4-hexadien-1-yl]-3,3a,6,6a,7,8,9,9a,10,10a-decahydro-1,9a-dimethyl-3-oxo-, (3aR,4E,6aS,7R,9aR,10aS)- [ACD/Index Name]
(1R,3S,7R,8E,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
6-epi-ophiobolin G
90108-63-7 [RN]
ophiobolin G

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

Density: 1.0±0.1 g/cm3
Boiling Point: 503.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 185.9±24.1 °C
Index of Refraction: 1.554
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23370.50
ACD/KOC (pH 5.5): 46631.38
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23370.50
ACD/KOC (pH 7.4): 46631.38
Polar Surface Area: 34 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 352.5±3.0 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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.01402
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.541E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -4.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.9431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.3399  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0211
 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):  6.19E-005 Pa (4.64E-007 mm Hg)
  Log Koa (Koawin est  ): 11.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  0.0542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.8556 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.067 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   108.576752 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     15.199 Min
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.172E+004
      Log Koc:  4.962 

 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 = 4.299 (BCF = 1.992e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3280  hours   (136.6 days)
    Half-Life from Model Lake : 3.594E+004  hours   (1497 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.64  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       0.00211         0.19         1000       
   Water     1.97            1.44e+003    1000       
   Soil      32.3            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.3e+003 hr

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