ChemSpider 2D Image | solavetivone | C15H22O

solavetivone

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID390842

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,5S,10R)-2-Isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-on [German] [ACD/IUPAC Name]
(2R,5S,10R)-2-Isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one [ACD/IUPAC Name]
(2R,5S,10R)-2-Isopropényl-6,10-diméthylspiro[4.5]déc-6-én-8-one [French] [ACD/IUPAC Name]
54878-25-0 [RN]
solavetivone
Spiro[4.5]dec-6-en-8-one, 6,10-dimethyl-2-(1-methylethenyl)-, (2R,5S,10R)- [ACD/Index Name]
()-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one
(-)-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]-dec-6-en-8-one
()-(2R,5S,10R)-2-isopropenyl-6,10-dimethylspiro[4.5]dec-6-en-8-one|()-solavetivone|katahdinone|(2R,5S,10R)-6,10-dimethyl-2-(prop-1-en-2-yl)spiro[4.5]dec-6-en-8-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HS8O8A7REZ [DBID]
C09737 [DBID]
UNII:HS8O8A7REZ [DBID]
  • Miscellaneous

    • Chemical Class:

      A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2<stereo>R</stereo>,5<stereo> S</stereo>,10<stereo>R</stereo>)-diastereoisomer). ChEBI CHEBI:9192
      A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5; S,10R)-diastereoisomer) . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9192
      A cyclic ketone derived from spiro[4.5]dec-6-en-8-one by substitution of hydrogens by methyl groups at positions 6 and 10, and by an isopropenyl group at position 2 (the (2R,5S,10R)-diastereoisomer). ChEBI CHEBI:9192

    • Compound Source:

      (-)-vetispiradiene + 2 NADPH + 2 H+ + 2 oxygen -> solavetivone + 2 NADP+ + 3 H2O PlantCyc CPD-4721
      Linum usitatissimum PlantCyc CPD-4721
      sesquiterpenoid phytoalexins biosynthesis PlantCyc CPD-4721

    • Bio Activity:

      solavetivol + NADPH + H+ + oxygen -> solavetivone + NADP+ + 2 H2O PlantCyc CPD-4721
      solavetivone + a reduced electron acceptor + oxygen -> 15-hydroxysolavetivone + an oxidized electron acceptor + H2O PlantCyc CPD-4721

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

Density: 1.0±0.1 g/cm3
Boiling Point: 321.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 143.2±18.7 °C
Index of Refraction: 1.503
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 715.41
ACD/KOC (pH 5.5): 3844.96
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 715.41
ACD/KOC (pH 7.4): 3844.96
Polar Surface Area: 17 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 225.5±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  1.212
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6013 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 :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4665
   Biowin2 (Non-Linear Model)     :   0.0938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3715
   Biowin6 (MITI Non-Linear Model):   0.1526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7505
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 7.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  7.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.000565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.8085 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2184
      Log Koc:  3.339 

 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 = 3.323 (BCF = 2105)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.643  hours
    Half-Life from Model Lake :      207.3  hours   (8.637 days)

 Removal In Wastewater Treatment:
    Total removal:              83.81  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.33  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0668          1.54         1000       
   Water     8.08            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  29.5            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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