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ChemSpider 2D Image | 5-Methylhexanoyl chloride | C7H13ClO

5-Methylhexanoyl chloride

  • Molecular FormulaC7H13ClO
  • Average mass148.630 Da
  • Monoisotopic mass148.065491 Da
  • ChemSpider ID11219672

More details:

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

5-Methylhexanoyl chloride [ACD/IUPAC Name]
5-Methylhexanoylchlorid [German] [ACD/IUPAC Name]
Chlorure de 5-méthylhexanoyle [French] [ACD/IUPAC Name]
Hexanoyl chloride, 5-methyl- [ACD/Index Name]
5699-78-5 [RN]
5-methylhexanoyl chloride(wxg00758)

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 162.9±8.0 °C at 760 mmHg
    Vapour Pressure: 2.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.9±3.0 kJ/mol
    Flash Point: 54.9±10.9 °C
    Index of Refraction: 1.428
    Molar Refractivity: 39.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.39
    ACD/KOC (pH 5.5): 839.65
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.39
    ACD/KOC (pH 7.4): 839.65
    Polar Surface Area: 17 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 27.9±3.0 dyne/cm
    Molar Volume: 153.0±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) =  1.91
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  161.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -29.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.09  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1799
           log Kow used: 1.91 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2562.6 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acid Chloride/Halide
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.74E-003  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.359E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.91  (KowWin est)
      Log Kaw used:  -0.951  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.861
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6768
       Biowin2 (Non-Linear Model)     :   0.7106
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8707  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3684
       Biowin6 (MITI Non-Linear Model):   0.3687
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5891
     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):  377 Pa (2.83 mm Hg)
      Log Koa (Koawin est  ): 2.861
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.95E-009 
           Octanol/air (Koa) model:  1.78E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.87E-007 
           Mackay model           :  6.36E-007 
           Octanol/air (Koa) model:  1.43E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.6912 E-12 cm3/molecule-sec
          Half-Life =     1.231 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.768 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  41.43
          Log Koc:  1.617 
     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 = 0.771 (BCF = 5.897)
           log Kow used: 1.91 (estimated)
     Volatilization from Water:
        Henry LC:  0.00274 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      1.505  hours
        Half-Life from Model Lake :      118.6  hours   (4.943 days)
     Removal In Wastewater Treatment:
        Total removal:              52.98  percent
        Total biodegradation:        0.06  percent
        Total sludge adsorption:     1.22  percent
        Total to Air:               51.70  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       19.6            29.5         1000       
       Water     55              360          1000       
       Soil      25.1            720          1000       
       Sediment  0.177           3.24e+003    0          
         Persistence Time: 119 hr

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