ChemSpider 2D Image | 5-pyridin-3-ylpentan-1-ol | C10H15NO

5-pyridin-3-ylpentan-1-ol

  • Molecular FormulaC10H15NO
  • Average mass165.232 Da
  • Monoisotopic mass165.115356 Da
  • ChemSpider ID557997

More details:

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

3-Pyridinepentanol [ACD/Index Name]
5-(3-Pyridinyl)-1-pentanol [ACD/IUPAC Name]
5-(3-Pyridinyl)-1-pentanol [German] [ACD/IUPAC Name]
5-(3-Pyridinyl)-1-pentanol [French] [ACD/IUPAC Name]
5-(Pyridin-3-yl)pentan-1-ol
5-pyridin-3-ylpentan-1-ol
84200-03-3 [RN]
MFCD18836836

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 272.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 118.8±20.4 °C
    Index of Refraction: 1.519
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 0.97
    ACD/BCF (pH 5.5): 2.67
    ACD/KOC (pH 5.5): 56.97
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.54
    ACD/KOC (pH 7.4): 118.07
    Polar Surface Area: 33 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 162.5±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) =  1.85
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000364 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):  8.073e+004
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-010  atm-m3/mole
   Group Method:   3.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.663E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7277
   Biowin2 (Non-Linear Model)     :   0.6724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5230
   Biowin6 (MITI Non-Linear Model):   0.5923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2104
 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):  0.0485 Pa (0.000364 mm Hg)
  Log Koa (Koawin est  ): 8.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-005 
       Octanol/air (Koa) model:  0.000175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00492 
       Octanol/air (Koa) model:  0.0138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4682 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.2
      Log Koc:  2.258 

 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 = -0.264 (BCF = 0.5441)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.337E+006  hours   (9.739E+004 days)
    Half-Life from Model Lake :  2.55E+007  hours   (1.062E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00379         24.5         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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