ChemSpider 2D Image | Isoshyobunone | C15H24O

Isoshyobunone

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4477193
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-Isoshyobunone
(3S,6S)-6-Isopropyl-2-isopropyliden-3-methyl-3-vinylcyclohexanon [German] [ACD/IUPAC Name]
(3S,6S)-6-Isopropyl-2-isopropylidene-3-methyl-3-vinylcyclohexanone [ACD/IUPAC Name]
(3S,6S)-6-Isopropyl-2-isopropylidène-3-méthyl-3-vinylcyclohexanone [French] [ACD/IUPAC Name]
21698-46-4 [RN]
Cyclohexanone, 3-ethenyl-3-methyl-6-(1-methylethyl)-2-(1-methylethylidene)-, (3S,6S)- [ACD/Index Name]
Isoshyobunone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 134.4±18.2 °C
Index of Refraction: 1.509
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1679.66
ACD/KOC (pH 5.5): 7082.90
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1679.66
ACD/KOC (pH 7.4): 7082.90
Polar Surface Area: 17 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 236.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)
    Subcooled liquid VP: 0.00689 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):  0.9481
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6888 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 :   3.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.1018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8749
 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):  0.919 Pa (0.00689 mm Hg)
  Log Koa (Koawin est  ): 7.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-006 
       Octanol/air (Koa) model:  4.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.7346 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1879
      Log Koc:  3.274 

 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 = 3.410 (BCF = 2569)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.239  hours
    Half-Life from Model Lake :      170.7  hours   (7.113 days)

 Removal In Wastewater Treatment:
    Total removal:              86.27  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.31  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0551          1.21         1000       
   Water     6.79            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  31.7            8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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