ChemSpider 2D Image | 3-Isopropyl-6-methyl-2-(3-methyl-3-buten-1-yl)-2-cyclohexen-1-one | C15H24O

3-Isopropyl-6-methyl-2-(3-methyl-3-buten-1-yl)-2-cyclohexen-1-one

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID4474882

More details:

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

2-Cyclohexen-1-one, 6-methyl-2-(3-methyl-3-buten-1-yl)-3-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-6-methyl-2-(3-methyl-3-buten-1-yl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Isopropyl-6-methyl-2-(3-methyl-3-buten-1-yl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Isopropyl-6-méthyl-2-(3-méthyl-3-butén-1-yl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-isopropyl-6-methyl-2-(3-methylbut-3-en-1-yl)cyclohex-2-en-1-one
6-methyl-2-(3-methylbut-3-en-1-yl)-3-(propan-2-yl)cyclohex-2-en-1-one
Calacone

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 141.2±13.2 °C
Index of Refraction: 1.470
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2039.73
ACD/KOC (pH 5.5): 8139.35
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2039.73
ACD/KOC (pH 7.4): 8139.35
Polar Surface Area: 17 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 246.3±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00208  (Modified Grain method)
    Subcooled liquid VP: 0.00421 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):  0.6823
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1276 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 :   3.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.839E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -1.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6495
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2884
   Biowin6 (MITI Non-Linear Model):   0.1462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3356
 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):  0.561 Pa (0.00421 mm Hg)
  Log Koa (Koawin est  ): 7.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-006 
       Octanol/air (Koa) model:  5.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.000404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.0575 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.259373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.501 Min
   Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2122
      Log Koc:  3.327 

 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 = 3.539 (BCF = 3456)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.826  hours
    Half-Life from Model Lake :      166.2  hours   (6.926 days)

 Removal In Wastewater Treatment:
    Total removal:              88.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    86.79  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0172          0.412        1000       
   Water     5.89            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  37.7            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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