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ChemSpider 2D Image | 3-methoxypyridin-2-ol | C6H7NO2

3-methoxypyridin-2-ol

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID80065

More details:

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

2(1H)-Pyridinone, 3-methoxy- [ACD/Index Name]
20928-63-6 [RN]
244-116-1 [EINECS]
3-methoxy-1,2-dihydropyridin-2-one
3-Methoxy-1H-pyridin-2-one
3-Methoxy-2(1H)-pyridinon [German] [ACD/IUPAC Name]
3-Methoxy-2(1H)-pyridinone [ACD/IUPAC Name]
3-Méthoxy-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-Methoxy-2(1H)-pyridone
3-methoxypyridin-2(1H)-one
More...

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

145653_ALDRICH [DBID]
AI3-62218 [DBID]
CCRIS 4693 [DBID]
MFCD08061315 [DBID]
MLS000027620 [DBID]
NSC282188 [DBID]
SMR000040009 [DBID]
ZINC00388276 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 139.6±22.3 °C
Index of Refraction: 1.539
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.64
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.62
Polar Surface Area: 42 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 105.1±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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000822  (Modified Grain method)
    Subcooled liquid VP: 0.00305 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):  6.414e+005
       log Kow used: -0.97 (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:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5508
   Biowin2 (Non-Linear Model)     :   0.6210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4870
   Biowin6 (MITI Non-Linear Model):   0.4494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2892
 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):  0.407 Pa (0.00305 mm Hg)
  Log Koa (Koawin est  ): 5.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  8.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.00059 
       Octanol/air (Koa) model:  6.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1996 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.405
      Log Koc:  0.733 

 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: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.768E+004  hours   (3653 days)
    Half-Life from Model Lake : 9.566E+005  hours   (3.986E+004 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       0.119           2.67         1000       
   Water     41.7            360          1000       
   Soil      58.1            720          1000       
   Sediment  0.0764          3.24e+003    0          
     Persistence Time: 476 hr

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