ChemSpider 2D Image | Ethyl 2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate | C10H15NO2

Ethyl 2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID168240

More details:

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

2,4-Diméthyl-1,4-dihydro-3-pyridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2,4-Dimethyl-1,4-dihydro-pyridine-3; -carboxylic acid ethyl ester
3-Pyridinecarboxylic acid, 1,4-dihydro-2,4-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2,4-dimethyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Ethyl 2,4-dimethyl-1,4-dihydropyridine-3-carboxylate
Ethyl-2,4-dimethyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
2,4-Dimethyl-1,4-dihydro-pyridine-3
2,4-dimethyl-1,4-dihydropyridine-3-carboxylic acid ethyl ester
2,4-dimethyl-1,4-dihydro-pyridine-3-carboxylic acid ethyl ester
2,4-DIMETHYL-1,4-DIHYDRO-PYRIDINE-3-CARBOXYLICACIDETHYLESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 269.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 116.7±27.3 °C
Index of Refraction: 1.477
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 17.73
ACD/KOC (pH 5.5): 263.78
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.87
ACD/KOC (pH 7.4): 295.62
Polar Surface Area: 38 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 179.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00456  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  1.571e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.922E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6255
   Biowin6 (MITI Non-Linear Model):   0.4677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8649
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 6.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8450 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.8
      Log Koc:  2.037 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.695 (BCF = 4.949)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4584  hours   (191 days)
    Half-Life from Model Lake : 5.012E+004  hours   (2088 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.116           0.98         1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 407 hr

Click to predict properties on the Chemicalize site


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