ChemSpider 2D Image | Methyl 6-formyl-2-pyridinecarboxylate | C8H7NO3

Methyl 6-formyl-2-pyridinecarboxylate

  • Molecular FormulaC8H7NO3
  • Average mass165.146 Da
  • Monoisotopic mass165.042587 Da
  • ChemSpider ID21112643

More details:

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

2-Pyridinecarboxylic acid, 6-formyl-, methyl ester [ACD/Index Name]
69950-65-8 [RN]
6-Formyl-2-pyridine carboxylic acid methyl ester
6-Formyl-2-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-formyl-2-pyridinecarboxylate [ACD/IUPAC Name]
methyl 6-formylpyridine-2-carboxylate
Methyl-6-formyl-2-pyridincarboxylat [German] [ACD/IUPAC Name]
[69950-65-8] [RN]
2-Formyl-6-(methoxycarbonyl)pyridine
2-Formyl-6-(methoxycarbonyl)pyridine, Methyl 6-formylpicolinate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 296.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.6±3.0 kJ/mol
    Flash Point: 133.2±23.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 42.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.49
    ACD/KOC (pH 5.5): 46.33
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.49
    ACD/KOC (pH 7.4): 46.33
    Polar Surface Area: 56 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 132.2±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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00438  (Modified Grain method)
    Subcooled liquid VP: 0.00989 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):  5.971e+004
       log Kow used: 0.04 (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:
       Aldehydes
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -8.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7826  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9675
   Biowin6 (MITI Non-Linear Model):   0.9462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4057
 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):  1.32 Pa (0.00989 mm Hg)
  Log Koa (Koawin est  ): 8.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  5.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.22E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  0.00464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1371 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.658E+006  hours   (2.774E+005 days)
    Half-Life from Model Lake : 7.264E+007  hours   (3.027E+006 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       0.00264         15           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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