ChemSpider 2D Image | Methyl 2,6-dimethoxynicotinate | C9H11NO4

Methyl 2,6-dimethoxynicotinate

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID8878410

More details:






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

2,6-Dimethoxy-3-pyridinecarboxylic acid methyl ester
2,6-Diméthoxynicotinate de méthyle [French] [ACD/IUPAC Name]
2,6-Dimethoxypyridine-3-carboxylic acid methyl ester
3-Pyridinecarboxylic acid, 2,6-dimethoxy-, methyl ester [ACD/Index Name]
Methyl 2,6-dimethoxy-3-pyridinecarboxylate
Methyl 2,6-dimethoxynicotinate [ACD/IUPAC Name]
Methyl-2,6-dimethoxynicotinat [German] [ACD/IUPAC Name]
T6NJ BO1 CVO1 FO1 [WLN]
[65515-26-6]
65515-26-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 272.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.4±25.9 °C
Index of Refraction: 1.499
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 207.88
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.15
ACD/KOC (pH 7.4): 207.88
Polar Surface Area: 58 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 168.6±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00625 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):  1563
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0453e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9277  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8439
   Biowin6 (MITI Non-Linear Model):   0.8536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5755
 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):  0.833 Pa (0.00625 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00013 
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.00186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3352 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.1
      Log Koc:  1.603 

 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 = 0.618 (BCF = 4.147)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.229E+004  hours   (2595 days)
    Half-Life from Model Lake : 6.796E+005  hours   (2.832E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.122           15.7         1000       
   Water     29.9            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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