ChemSpider 2D Image | Ethyl 4-[(3,5-dichlorophenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)-5-pyrimidinecarboxylate | C17H15Cl2N5O2

Ethyl 4-[(3,5-dichlorophenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)-5-pyrimidinecarboxylate

  • Molecular FormulaC17H15Cl2N5O2
  • Average mass392.239 Da
  • Monoisotopic mass391.060272 Da
  • ChemSpider ID1506592

More details:

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

1003988-71-3 [RN]
4-[(3,5-Dichlorophényl)amino]-2-(4-méthyl-1H-pyrazol-1-yl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[(3,5-dichlorophenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)-, ethyl ester [ACD/Index Name]
Ethyl 4-[(3,5-dichlorophenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(3,5-dichlorphenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-[(3,5-dichlorophenyl)amino]-2-(4-methyl-1H-pyrazol-1-yl)pyrimidine-5-carboxylate
ethyl 6-((3,5-dichlorophenyl)imino)-2-(4-methyl-1H-pyrazol-1-yl)-1,6-dihydropyrimidine-5-carboxylate

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

ZINC02368732 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 576.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.5±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2198.44
    ACD/KOC (pH 5.5): 8587.79
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2198.45
    ACD/KOC (pH 7.4): 8587.83
    Polar Surface Area: 82 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 271.0±7.0 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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  2.212
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -15.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1911
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8496  (months      )
   Biowin4 (Primary Survey Model) :   3.0032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0724
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 19.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  4.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3638 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1702
      Log Koc:  3.231 

 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 = 2.175 (BCF = 149.8)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+014  hours   (6.574E+012 days)
    Half-Life from Model Lake : 1.721E+015  hours   (7.171E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       1.66e-009       1.52         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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