ChemSpider 2D Image | 2-heptylidenecyclohexan-1-one | C13H22O

2-heptylidenecyclohexan-1-one

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID1291334

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Heptylidencyclohexanon [German] [ACD/IUPAC Name]
(2E)-2-Heptylidenecyclohexanone [ACD/IUPAC Name]
(2E)-2-Heptylidènecyclohexanone [French] [ACD/IUPAC Name]
2-heptylidenecyclohexan-1-one
Cyclohexanone, 2-heptylidene- [ACD/Index Name]
Cyclohexanone, 2-heptylidene-, (2E)- [ACD/Index Name]
(2E)-2-heptylidenecyclohexan-1-one
(E)-2-heptylidenecyclohexanone
173975-69-4 [RN]
2-Hept-(E)-ylidene-cyclohexanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 295.9±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 129.8±9.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 944.42
    ACD/KOC (pH 5.5): 4690.56
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 944.42
    ACD/KOC (pH 7.4): 4690.56
    Polar Surface Area: 17 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 202.7±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00356  (Modified Grain method)
    Subcooled liquid VP: 0.00658 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):  4.589
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.883 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 :   2.06E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -2.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.8375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8142  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5844
   Biowin6 (MITI Non-Linear Model):   0.7091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3767
 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):  0.877 Pa (0.00658 mm Hg)
  Log Koa (Koawin est  ): 6.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  1.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.000114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8179 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.383 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1033
      Log Koc:  3.014 

 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 = 2.914 (BCF = 820.2)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.588  hours
    Half-Life from Model Lake :      188.8  hours   (7.865 days)

 Removal In Wastewater Treatment:
    Total removal:              66.80  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    63.92  percent
    Total to Air:                2.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           1.59         1000       
   Water     17.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  10.1            3.24e+003    0          
     Persistence Time: 478 hr

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