ChemSpider 2D Image | (+)-Shyobunone | C15H24O

(+)-Shyobunone

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4479090
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-Shyobunone
(2S,3S,6S)-2-Isopropenyl-6-isopropyl-3-methyl-3-vinylcyclohexanon [German] [ACD/IUPAC Name]
(2S,3S,6S)-2-Isopropenyl-6-isopropyl-3-methyl-3-vinylcyclohexanone [ACD/IUPAC Name]
(2S,3S,6S)-2-Isopropényl-6-isopropyl-3-méthyl-3-vinylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3-ethenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)-, (2S,3S,6S)- [ACD/Index Name]
(2S,3S,6S)-6-isopropyl-3-methyl-2-(prop-1-en-2-yl)-3-vinylcyclohexan-1-one
[21698-44-2]
21698-44-2 [RN]
MFCD20260989
SHYOBUNONE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 116.2±22.0 °C
Index of Refraction: 1.499
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 918.28
ACD/KOC (pH 5.5): 4597.24
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.28
ACD/KOC (pH 7.4): 4597.24
Polar Surface Area: 17 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 239.9±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00644  (Modified Grain method)
    Subcooled liquid VP: 0.0102 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):  1.849
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1184 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 :   4.29E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -1.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.756
      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)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.0937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9029
 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):  1.36 Pa (0.0102 mm Hg)
  Log Koa (Koawin est  ): 6.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-005 
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.7882 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000128 (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 = 3.148 (BCF = 1407)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000429 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.541  hours
    Half-Life from Model Lake :      163.1  hours   (6.796 days)

 Removal In Wastewater Treatment:
    Total removal:              79.01  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    75.23  percent
    Total to Air:                3.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           2.36         1000       
   Water     8.1             900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form