ChemSpider 2D Image | 4-Acetyl-4-pentylcyclohexanone | C13H22O2

4-Acetyl-4-pentylcyclohexanone

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID2979182

More details:

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

4-Acetyl-4-pentylcyclohexanon [German] [ACD/IUPAC Name]
4-Acetyl-4-pentylcyclohexanone [ACD/IUPAC Name]
4-Acétyl-4-pentylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 4-acetyl-4-pentyl- [ACD/Index Name]
4-acetyl-4-pentylcyclohexan-1-one
76921-65-8 [RN]
MFCD02082370 [MDL number]

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

ZINC04060447 [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: 310.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 116.2±22.9 °C
    Index of Refraction: 1.460
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 75.84
    ACD/KOC (pH 5.5): 771.34
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 75.84
    ACD/KOC (pH 7.4): 771.34
    Polar Surface Area: 34 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 219.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000932  (Modified Grain method)
    Subcooled liquid VP: 0.00309 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):  343.4
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  986.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.511E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -5.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5856
   Biowin2 (Non-Linear Model)     :   0.3179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6669
   Biowin6 (MITI Non-Linear Model):   0.7726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1349
 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):  0.412 Pa (0.00309 mm Hg)
  Log Koa (Koawin est  ): 7.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-006 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000263 
       Mackay model           :  0.000582 
       Octanol/air (Koa) model:  0.000849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8601 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.52
      Log Koc:  1.906 

 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 = 1.150 (BCF = 14.13)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5981  hours   (249.2 days)
    Half-Life from Model Lake : 6.537E+004  hours   (2724 days)

 Removal In Wastewater Treatment:
    Total removal:               2.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.525           6.6          1000       
   Water     26.3            360          1000       
   Soil      73              720          1000       
   Sediment  0.157           3.24e+003    0          
     Persistence Time: 482 hr

    Click to predict properties on the Chemicalize site


    Advertisement