ChemSpider 2D Image | Ethyl 2-[(4-ethoxyphenyl)amino]-4-methyl-5-pyrimidinecarboxylate | C16H19N3O3

Ethyl 2-[(4-ethoxyphenyl)amino]-4-methyl-5-pyrimidinecarboxylate

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID580002

More details:






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

2-[(4-Éthoxyphényl)amino]-4-méthyl-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 2-[(4-ethoxyphenyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-ethoxyphenyl)amino]-4-methyl-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-ethoxyphenyl)amino]-4-methyl-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2-(4-Ethoxy-phenylamino)-4-methyl-pyrimidine-5-carboxylic acid ethyl ester
5-(4-Fluorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile [ACD/IUPAC Name]
777868-05-0 [RN]
c16h19n3o3
ethyl (2Z)-2-[(4-ethoxyphenyl)imino]-6-methyl-1,2-dihydropyrimidine-5-carboxylate
ethyl 2-(4-ethoxyanilino)-4-methylpyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000042594 [DBID]
SMR000047913 [DBID]
ZINC02230040 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 461.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.8±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.64
ACD/KOC (pH 5.5): 1804.23
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.76
ACD/KOC (pH 7.4): 1805.13
Polar Surface Area: 73 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 253.1±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-006 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):  5.247
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5421  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3791
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0480
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.0348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.736 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.8465 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.7
      Log Koc:  2.584 

 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 = 2.331 (BCF = 214.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.776E+005  hours   (2.823E+004 days)
    Half-Life from Model Lake : 7.392E+006  hours   (3.08E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0115          1.9          1000       
   Water     11.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  2.44            8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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