ChemSpider 2D Image | Methyl 4-(2,6-~2~H_2_)pyridinecarboxylate | C7H5D2NO2

Methyl 4-(2,6-2H2)pyridinecarboxylate

  • Molecular FormulaC7H5D2NO2
  • Average mass139.148 Da
  • Monoisotopic mass139.060226 Da
  • ChemSpider ID9380852

  • Non-standard isotope - Non-standard isotope

More details:

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

4-(2,6-2H2)Pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Pyridine-2,6-d2-carboxylic acid, methyl ester [ACD/Index Name]
Methyl 4-(2,6-2H2)pyridinecarboxylate [ACD/IUPAC Name]
Methyl-4-(2,6-2H2)pyridincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 82.2±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.03
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.33
Polar Surface Area: 39 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 120.6±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) =  0.64
    Log Kow (Exper. database match) =  0.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.1 deg C
    BP  (exp database):  208 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.555e+004
       log Kow used: 0.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4241e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-008  atm-m3/mole
   Group Method:   2.03E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (exp database)
  Log Kaw used:  -5.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7019
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8222  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6477
   Biowin6 (MITI Non-Linear Model):   0.7413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1877
 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):  29.6 Pa (0.222 mm Hg)
  Log Koa (Koawin est  ): 6.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  9.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-006 
       Mackay model           :  8.11E-006 
       Octanol/air (Koa) model:  7.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3365 E-12 cm3/molecule-sec
      Half-Life =    31.789 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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: 0.87 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.378E+004  hours   (1407 days)
    Half-Life from Model Lake : 3.686E+005  hours   (1.536E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.441           763          1000       
   Water     35.9            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 584 hr

Click to predict properties on the Chemicalize site


Advertisement