ChemSpider 2D Image | 5-Cyano-N-(2,5-dimethoxybenzyl)-6-ethoxy-2-pyridinecarboxamide | C18H19N3O4

5-Cyano-N-(2,5-dimethoxybenzyl)-6-ethoxy-2-pyridinecarboxamide

  • Molecular FormulaC18H19N3O4
  • Average mass341.361 Da
  • Monoisotopic mass341.137543 Da
  • ChemSpider ID7822472

More details:

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

2-Pyridinecarboxamide, 5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxy- [ACD/Index Name]
5-Cyan-N-(2,5-dimethoxybenzyl)-6-ethoxy-2-pyridincarboxamid [German] [ACD/IUPAC Name]
5-Cyano-N-(2,5-dimethoxybenzyl)-6-ethoxy-2-pyridinecarboxamide [ACD/IUPAC Name]
5-Cyano-N-(2,5-diméthoxybenzyl)-6-éthoxy-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide

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

893 [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: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.1±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 90.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.78
ACD/KOC (pH 5.5): 432.36
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.78
ACD/KOC (pH 7.4): 432.36
Polar Surface Area: 93 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 272.5±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-011  (Modified Grain method)
    Subcooled liquid VP: 6.41E-009 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):  8.515
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  229.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3433
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9197  (months      )
   Biowin4 (Primary Survey Model) :   3.7081  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4831
   Biowin6 (MITI Non-Linear Model):   0.1496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7461
 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):  8.55E-007 Pa (6.41E-009 mm Hg)
  Log Koa (Koawin est  ): 18.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51 
       Octanol/air (Koa) model:  6.1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6868 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5442
      Log Koc:  3.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.688 (BCF = 48.79)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.724E+013  hours   (3.635E+012 days)
    Half-Life from Model Lake : 9.517E+014  hours   (3.965E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.28e-008       4.03         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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