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Search term: 42097-42-7 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Lutidine-alpha2,3-diol | C7H9NO2

2,6-Lutidine-α2,3-diol

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID119064

More details:

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

2-(Hydroxymethyl)-6-methyl-3-pyridinol [ACD/IUPAC Name]
2-(Hydroxymethyl)-6-methyl-3-pyridinol [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-6-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
2-(hydroxymethyl)-6-methylpyridin-3-ol
2,6-Lutidine-α2,3-diol
255-657-8 [EINECS]
2-Pyridinemethanol, 3-hydroxy-6-methyl- [ACD/Index Name]
3-Hydroxy-6-methyl-2-pyridinemethanol
42097-42-7 [RN]
MFCD00006350 [MDL number]
More...

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

144428_ALDRICH [DBID]
AJ-333/25022097 [DBID]
ZINC00152878 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 175.8±26.5 °C
Index of Refraction: 1.590
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.34
ACD/KOC (pH 5.5): 40.02
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 43.26
Polar Surface Area: 53 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 111.2±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  9.239e+004
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.901e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-014  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -11.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8559
   Biowin2 (Non-Linear Model)     :   0.8806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8190  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4922
   Biowin6 (MITI Non-Linear Model):   0.4910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1207
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 11.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1300 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.94
      Log Koc:  1.623 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.059E+010  hours   (2.524E+009 days)
    Half-Life from Model Lake : 6.609E+011  hours   (2.754E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.68e-007       19.6         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr

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