ChemSpider 2D Image | 4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol | C11H17NO3

4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID8641160

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

[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methanol [ACD/IUPAC Name]
[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methanol [German] [ACD/IUPAC Name]
[4-(3-Méthoxypropoxy)-3-méthyl-2-pyridinyl]méthanol [French] [ACD/IUPAC Name]
[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methanol
118175-10-3 [RN]
2-HYDROXYMETHYL-4-(3-METHOXYPROPOXY)-3-METHYLPYRIDINE
2-Pyridinemethanol, 4-(3-methoxypropoxy)-3-methyl- [ACD/Index Name]
4-(3-Methoxypropoxy)-3-methyl-2-pyridinemethanol
(4-(3-METHOXYPROPOXY)-3-METHYL-2-PYRIDINYL)METHANOL
(4-(3-Methoxypropoxy)-3-methylpyridin-2-yl)methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BV1AM69M15 [DBID]
CCRIS 4693 [DBID]
UNII:BV1AM69M15 [DBID]
UNII-BV1AM69M15 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 342.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 161.1±26.5 °C
    Index of Refraction: 1.513
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.75
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.63
    ACD/KOC (pH 7.4): 67.54
    Polar Surface Area: 52 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 192.6±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 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):  9074
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4562e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   1.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.2468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5588
   Biowin6 (MITI Non-Linear Model):   0.4794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9591
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7813 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.808E+009  hours   (2.003E+008 days)
    Half-Life from Model Lake : 5.245E+010  hours   (2.185E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.47e-006       7.83         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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