ChemSpider 2D Image | Ethyl 2-methyl-5-nitronicotinate | C9H10N2O4

Ethyl 2-methyl-5-nitronicotinate

  • Molecular FormulaC9H10N2O4
  • Average mass210.187 Da
  • Monoisotopic mass210.064056 Da
  • ChemSpider ID253262

More details:

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

2-Méthyl-5-nitronicotinate d'éthyle [French] [ACD/IUPAC Name]
2-Methyl-5-nitro-nicotinic acid ethyl ester
3-Pyridinecarboxylic acid, 2-methyl-5-nitro-, ethyl ester [ACD/Index Name]
51984-71-5 [RN]
Ethyl 2-methyl-5-nitro-3-pyridinecarboxylate
Ethyl 2-methyl-5-nitronicotinate [ACD/IUPAC Name]
Ethyl-2-methyl-5-nitronicotinat [German] [ACD/IUPAC Name]
Pyridine-3-carboxylic acid, 2-methyl-5-nitro-, ethyl ester
[51984-71-5] [RN]
2445-69-4 [RN]
More...

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

BAS 00415393 [DBID]
CCRIS 4693 [DBID]
NSC146799 [DBID]
ZINC00370806 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 309.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 141.1±26.5 °C
Index of Refraction: 1.544
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.08
ACD/KOC (pH 5.5): 181.90
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.08
ACD/KOC (pH 7.4): 181.90
Polar Surface Area: 85 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 165.2±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000743 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):  833.7
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-010  atm-m3/mole
   Group Method:   3.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.516E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -7.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4167
   Biowin2 (Non-Linear Model)     :   0.6304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8187
 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):  0.0991 Pa (0.000743 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-005 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8066 E-12 cm3/molecule-sec
      Half-Life =     5.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  272.7
      Log Koc:  2.436 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.452 (BCF = 2.83)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.695E+006  hours   (1.123E+005 days)
    Half-Life from Model Lake :  2.94E+007  hours   (1.225E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00361         142          1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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