ChemSpider 2D Image | Ethyl 2-methylnicotinate | C9H11NO2

Ethyl 2-methylnicotinate

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID66993

More details:

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

1721-26-2 [RN]
217-013-4 [EINECS]
2-Méthylnicotinate d'éthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-3-pyridinecarboxylate
Ethyl 2-methylnicotinate [ACD/IUPAC Name]
ethyl 2-methylpyridine-3-carboxylate
Ethyl-2-methylnicotinat [German] [ACD/IUPAC Name]
[1721-26-2] [RN]
1,8-Dimethyl-4-oxo-4,5-dihydroimidazo[1,2-a]quinoxaline-2-carboxylic acid [ACD/IUPAC Name]
More...

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

MFCD00006336 [DBID]
325201_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC521051 [DBID]
ZINC00389506 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 234.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.22
ACD/KOC (pH 5.5): 218.90
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.65
ACD/KOC (pH 7.4): 226.01
Polar Surface Area: 39 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 153.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.0385 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):  2389
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-008  atm-m3/mole
   Group Method:   3.79E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7432
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7511  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.7026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9374
 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):  5.13 Pa (0.0385 mm Hg)
  Log Koa (Koawin est  ): 7.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-007 
       Octanol/air (Koa) model:  4.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.68E-005 
       Octanol/air (Koa) model:  0.000345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1099 E-12 cm3/molecule-sec
      Half-Life =     5.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.4
      Log Koc:  2.374 

 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 = 0.592 (BCF = 3.91)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.986E+004  hours   (827.3 days)
    Half-Life from Model Lake : 2.167E+005  hours   (9030 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.369           122          1000       
   Water     30.3            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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