ChemSpider 2D Image | Ethyl 5-{[(2-methoxyphenyl)carbamoyl]amino}-2,6-dimethylnicotinate | C18H21N3O4

Ethyl 5-{[(2-methoxyphenyl)carbamoyl]amino}-2,6-dimethylnicotinate

  • Molecular FormulaC18H21N3O4
  • Average mass343.377 Da
  • Monoisotopic mass343.153198 Da
  • ChemSpider ID2221697

More details:

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

3-Pyridinecarboxylic acid, 5-[[[(2-methoxyphenyl)amino]carbonyl]amino]-2,6-dimethyl-, ethyl ester [ACD/Index Name]
5-{[(2-Méthoxyphényl)carbamoyl]amino}-2,6-diméthylnicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-{[(2-methoxyphenyl)carbamoyl]amino}-2,6-dimethylnicotinate [ACD/IUPAC Name]
Ethyl-5-{[(2-methoxyphenyl)carbamoyl]amino}-2,6-dimethylnicotinat [German] [ACD/IUPAC Name]
622789-20-2 [RN]
ethyl 5-({[(2-methoxyphenyl)amino]carbonyl}amino)-2,6-dimethylnicotinate
ethyl 5-(3-(2-methoxyphenyl)ureido)-2,6-dimethylnicotinate
ethyl 5-{[(2-methoxyphenyl)carbamoyl]amino}-2,6-dimethylpyridine-3-carboxylate

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

MLS000535490 [DBID]
SMR000142926 [DBID]
ZINC04302150 [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: 396.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.6±27.9 °C
Index of Refraction: 1.617
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 284.56
ACD/KOC (pH 5.5): 1876.39
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 347.36
ACD/KOC (pH 7.4): 2290.50
Polar Surface Area: 90 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 274.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-010  (Modified Grain method)
    Subcooled liquid VP: 4.43E-008 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):  4.919
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -14.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8449
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1586  (months      )
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.0836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  5.91E-006 Pa (4.43E-008 mm Hg)
  Log Koa (Koawin est  ): 18.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  3.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4119 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2135
      Log Koc:  3.329 

 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 = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+013  hours   (5.045E+011 days)
    Half-Life from Model Lake : 1.321E+014  hours   (5.504E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.22e-008       6.05         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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