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

    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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