ChemSpider 2D Image | 5-Cyclohexylidene-2-pentanone | C11H18O

5-Cyclohexylidene-2-pentanone

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID201233

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

2-Pentanone, 5-cyclohexylidene- [ACD/Index Name]
5-Cyclohexyliden-2-pentanon [German] [ACD/IUPAC Name]
5-Cyclohexylidene-2-pentanone [ACD/IUPAC Name]
5-Cyclohexylidène-2-pentanone [French] [ACD/IUPAC Name]
5-Cyclohexylidenepentan-2-one
MFCD00232991 [MDL number]
20592-04-5 [RN]
23564-92-3 [RN]
5-cyclohexylidene-pentan-2-one
AC1L5KQG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/25000916 [DBID]
NSC26459 [DBID]
ZINC00967418 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 257.8±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 91.3±5.6 °C
    Index of Refraction: 1.528
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.08
    ACD/KOC (pH 5.5): 1472.06
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.08
    ACD/KOC (pH 7.4): 1472.06
    Polar Surface Area: 17 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 170.3±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0731  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  76.47
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.5485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5393
   Biowin6 (MITI Non-Linear Model):   0.6567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2570
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.36 Pa (0.0702 mm Hg)
  Log Koa (Koawin est  ): 5.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  7.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  5.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0430 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.9
      Log Koc:  2.453 

 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 = 1.935 (BCF = 86.18)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       32.9  hours   (1.371 days)
    Half-Life from Model Lake :      467.1  hours   (19.46 days)

 Removal In Wastewater Treatment:
    Total removal:              12.43  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.10  percent
    Total to Air:                1.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0585          0.514        1000       
   Water     23.6            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.891           3.24e+003    0          
     Persistence Time: 452 hr

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