ChemSpider 2D Image | MFCD00795164 | C18H26O

MFCD00795164

  • Molecular FormulaC18H26O
  • Average mass258.398 Da
  • Monoisotopic mass258.198364 Da
  • ChemSpider ID69252

More details:

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

(1,1',3',1'')TERCYCLOHEXAN-2'-ONE
1,1':3',1''-Ter(cyclohexan)-1(1'),1''(3')-dien-2'-on [German] [ACD/IUPAC Name]
1,1':3',1''-Ter(cyclohexane)-1(1'),1''(3')-dien-2'-one [ACD/IUPAC Name]
1,1':3',1''-Ter(cyclohexane)-1(1'),1''(3')-dién-2'-one [French] [ACD/IUPAC Name]
2,6-dicyclohexylidenecyclohexanone
221-956-7 [EINECS]
3293-32-1 [RN]
Cyclohexanone, 2,6-dicyclohexylidene- [ACD/Index Name]
MFCD00795164
[1,1':3',1''-Tercyclohexane]-1(1'),1''(3')-dien-2'-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000589469 [DBID]
SMR000212862 [DBID]
ZINC02270960 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 399.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 172.6±20.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11123.36
    ACD/KOC (pH 5.5): 27408.47
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11123.36
    ACD/KOC (pH 7.4): 27408.47
    Polar Surface Area: 17 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 241.7±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  0.02841
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0294 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 :   1.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6314
   Biowin2 (Non-Linear Model)     :   0.2472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1160
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 9.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.000359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7843 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    96.118744 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.169 Min
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.253E+004
      Log Koc:  4.353 

 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 = 4.596 (BCF = 3.943e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.051  hours
    Half-Life from Model Lake :      233.5  hours   (9.73 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00437         0.259        1000       
   Water     2.22            900          1000       
   Soil      29.7            1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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