ChemSpider 2D Image | (2E)-6-Isopropyl-2-(4-methoxybenzylidene)-3-methylcyclohexanone | C18H24O2

(2E)-6-Isopropyl-2-(4-methoxybenzylidene)-3-methylcyclohexanone

  • Molecular FormulaC18H24O2
  • Average mass272.382 Da
  • Monoisotopic mass272.177643 Da
  • ChemSpider ID5010738

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-6-Isopropyl-2-(4-methoxybenzyliden)-3-methylcyclohexanon [German] [ACD/IUPAC Name]
(2E)-6-Isopropyl-2-(4-methoxybenzylidene)-3-methylcyclohexanone [ACD/IUPAC Name]
(2E)-6-Isopropyl-2-(4-méthoxybenzylidène)-3-méthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-[(4-methoxyphenyl)methylene]-3-methyl-6-(1-methylethyl)-, (2E)- [ACD/Index Name]
(2E)-2-[(4-METHOXYPHENYL)METHYLIDENE]-3-METHYL-6-(PROPAN-2-YL)CYCLOHEXAN-1-ONE
(2E)-6-ISOPROPYL-2-[(4-METHOXYPHENYL)METHYLIDENE]-3-METHYLCYCLOHEXAN-1-ONE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 412.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 172.4±19.2 °C
Index of Refraction: 1.540
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3619.08
ACD/KOC (pH 5.5): 12269.84
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3619.08
ACD/KOC (pH 7.4): 12269.84
Polar Surface Area: 26 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 266.8±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-005 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):  0.549
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20316 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 :   2.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -4.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.7183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4783
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.00437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8055 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.090 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6263
      Log Koc:  3.797 

 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 = 3.365 (BCF = 2318)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3690  hours   (153.7 days)
    Half-Life from Model Lake : 4.039E+004  hours   (1683 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0295          1.05         1000       
   Water     9.15            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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