ChemSpider 2D Image | 6-Methyl-1,3-dihydrofuro[3,4-c]pyridine-1,7-diol | C8H9NO3

6-Methyl-1,3-dihydrofuro[3,4-c]pyridine-1,7-diol

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID4422637

More details:

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

6-Methyl-1,3-dihydrofuro[3,4-c]pyridin-1,7-diol [German] [ACD/IUPAC Name]
6-Methyl-1,3-dihydrofuro[3,4-c]pyridine-1,7-diol [ACD/IUPAC Name]
6-Méthyl-1,3-dihydrofuro[3,4-c]pyridine-1,7-diol [French] [ACD/IUPAC Name]
Furo[3,4-c]pyridine-1,7-diol, 1,3-dihydro-6-methyl- [ACD/Index Name]
17281-92-4 [RN]
6-Methyl-1.3-dihydrofuro[3.4-c]pyridine-1.7-diol
6-METHYL-1H,3H-FURO[3,4-C]PYRIDINE-1,7-DIOL
MFCD13179104
PYRIDOXAL HEMIACETAL

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

Density: 1.5±0.1 g/cm3
Boiling Point: 372.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.3±27.9 °C
Index of Refraction: 1.651
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.76
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.92
Polar Surface Area: 63 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 114.5±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-006  (Modified Grain method)
    Subcooled liquid VP: 4.97E-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):  4.035e+005
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -14.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4952
   Biowin2 (Non-Linear Model)     :   0.1384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7484  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.3080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9919
 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):  0.00663 Pa (4.97E-005 mm Hg)
  Log Koa (Koawin est  ): 13.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000453 
       Octanol/air (Koa) model:  4.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7519 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.388 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.407E+012  hours   (2.253E+011 days)
    Half-Life from Model Lake : 5.899E+013  hours   (2.458E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2e-009          4.78         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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