ChemSpider 2D Image | 5-Hydroxymethyl-2,4-dimethyl-pyridin-3-ol | C8H11NO2


  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID5869

More details:

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

3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl- [ACD/Index Name]
5-(Hydroxymethyl)-2,4-dimethyl-3-pyridinol [ACD/IUPAC Name]
5-(Hydroxymethyl)-2,4-dimethyl-3-pyridinol [German] [ACD/IUPAC Name]
5-(Hydroxyméthyl)-2,4-diméthyl-3-pyridinol [French] [ACD/IUPAC Name]
148-51-6 [RN]
3-Pyridinemethanol, 4,6-dimethyl-5-hydroxy-

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

AIDS025990 [DBID]
AIDS-025990 [DBID]
BRN 0128029 [DBID]
nchembio861-comp7 [DBID]
NSC 3063 [DBID]
NSC3063 [DBID]
NSC61770 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 414.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.2±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.90
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.50
Polar Surface Area: 53 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 127.5±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  2.741e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-014  atm-m3/mole
   Group Method:   9.52E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.059E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -11.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9039
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4837
   Biowin6 (MITI Non-Linear Model):   0.4369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8443
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 12.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4356 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.79
      Log Koc:  1.850 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.612E+010  hours   (3.172E+009 days)
    Half-Life from Model Lake : 8.304E+011  hours   (3.46E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.31e-007       9.36         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr


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