ChemSpider 2D Image | MFCD00083044 | C14H30O


  • Molecular FormulaC14H30O
  • Average mass214.387 Da
  • Monoisotopic mass214.229660 Da
  • ChemSpider ID190860

More details:

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

1-Nonanol, 2-pentyl- [ACD/Index Name]
2-Pentyl-1-nonanol [ACD/IUPAC Name]
2-Pentyl-1-nonanol [German] [ACD/IUPAC Name]
2-Pentyl-1-nonanol [French] [ACD/IUPAC Name]
5333-48-2 [RN]
nonan-1-ol, 2-pentyl-

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

NSC2411 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 275.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±6.0 kJ/mol
    Flash Point: 110.4±6.5 °C
    Index of Refraction: 1.444
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.01
    ACD/LogD (pH 5.5): 6.30
    ACD/BCF (pH 5.5): 36298.47
    ACD/KOC (pH 5.5): 63907.46
    ACD/LogD (pH 7.4): 6.30
    ACD/BCF (pH 7.4): 36298.47
    ACD/KOC (pH 7.4): 63907.46
    Polar Surface Area: 20 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 257.5±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) =  5.68
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  294.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  29.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000171  (Modified Grain method)
        Subcooled liquid VP: 0.000188 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):  1.686
           log Kow used: 5.68 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.2688 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.70E-004  atm-m3/mole
       Group Method:   3.70E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.861E-005 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.68  (KowWin est)
      Log Kaw used:  -2.158  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.838
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0211
       Biowin2 (Non-Linear Model)     :   0.9916
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.4820  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2060  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7292
       Biowin6 (MITI Non-Linear Model):   0.8812
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2943
     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):  0.0251 Pa (0.000188 mm Hg)
      Log Koa (Koawin est  ): 7.838
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00012 
           Octanol/air (Koa) model:  1.69E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0043 
           Mackay model           :  0.00948 
           Octanol/air (Koa) model:  0.00135 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.7075 E-12 cm3/molecule-sec
          Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.913 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1024
          Log Koc:  3.010 
     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 = 2.672 (BCF = 470.4)
           log Kow used: 5.68 (estimated)
     Volatilization from Water:
        Henry LC:  0.00017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      6.537  hours
        Half-Life from Model Lake :      194.1  hours   (8.087 days)
     Removal In Wastewater Treatment:
        Total removal:              90.24  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    89.15  percent
        Total to Air:                0.34  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.33            11.8         1000       
       Water     13.3            208          1000       
       Soil      49.1            416          1000       
       Sediment  36.3            1.87e+003    0          
         Persistence Time: 408 hr

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