ChemSpider 2D Image | (3S,4R)-3-Isopropenyl-4-methyl-4-vinylcyclohexanone | C12H18O

(3S,4R)-3-Isopropenyl-4-methyl-4-vinylcyclohexanone

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID165920
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4R)-3-Isopropenyl-4-methyl-4-vinylcyclohexanon [German] [ACD/IUPAC Name]
(3S,4R)-3-Isopropenyl-4-methyl-4-vinylcyclohexanone [ACD/IUPAC Name]
(3S,4R)-3-Isopropényl-4-méthyl-4-vinylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-ethenyl-4-methyl-3-(1-methylethenyl)-, (3S,4R)- [ACD/Index Name]
[6-(Ethylamino)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate [ACD/IUPAC Name]
3-Isopropenyl-4-methyl-4-vinylcyclohexanone [ACD/IUPAC Name]
41411-01-2 [RN]
Geijerone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 247.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 95.6±22.0 °C
Index of Refraction: 1.514
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.45
ACD/KOC (pH 5.5): 902.55
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.45
ACD/KOC (pH 7.4): 902.55
Polar Surface Area: 17 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 187.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.054  (Modified Grain method)
    Subcooled liquid VP: 0.0588 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):  41.11
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.081E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4705
   Biowin6 (MITI Non-Linear Model):   0.3482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7374
 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):  7.84 Pa (0.0588 mm Hg)
  Log Koa (Koawin est  ): 5.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  1.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5131 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.373 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): 2.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.1
      Log Koc:  2.562 

 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 = 2.127 (BCF = 133.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.634  hours
    Half-Life from Model Lake :      173.4  hours   (7.226 days)

 Removal In Wastewater Treatment:
    Total removal:              23.70  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.67  percent
    Total to Air:                6.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           2.41         1000       
   Water     12.5            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 951 hr




                    

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