ChemSpider 2D Image | Methyl 4-methoxynicotinate 1-oxide | C8H9NO4

Methyl 4-methoxynicotinate 1-oxide

  • Molecular FormulaC8H9NO4
  • Average mass183.161 Da
  • Monoisotopic mass183.053162 Da
  • ChemSpider ID298223

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

1-Oxyde de 4-méthoxynicotinate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 4-methoxy-, methyl ester, 1-oxide [ACD/Index Name]
Methyl 4-methoxynicotinate 1-oxide [ACD/IUPAC Name]
Methyl-4-methoxynicotinat-1-oxid [German] [ACD/IUPAC Name]
40899-41-0 [RN]
4-methoxy-3-(methoxycarbonyl)pyridine 1-oxide
AC1L7JQM
AGN-PC-0JMB3N
AKOS004900575
CHEMBL2361309
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC351110 [DBID]
ZINC01581714 [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: 383.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.9±22.3 °C
    Index of Refraction: 1.513
    Molar Refractivity: 44.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.16
    ACD/LogD (pH 5.5): -0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.78
    ACD/LogD (pH 7.4): -0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.78
    Polar Surface Area: 61 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 149.4±7.0 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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  3.274e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9660
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8881  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7287
   Biowin6 (MITI Non-Linear Model):   0.7985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7405
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.141 Pa (0.00106 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4982 E-12 cm3/molecule-sec
      Half-Life =     4.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.24
      Log Koc:  1.960 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.664E+005  hours   (1.527E+004 days)
    Half-Life from Model Lake : 3.997E+006  hours   (1.665E+005 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       0.0503          103          1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

    Click to predict properties on the Chemicalize site


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