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ChemSpider 2D Image | Ethyl 4-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-2-(methylsulfanyl)-5-pyrimidinecarboxylate | C19H25N5O2S

Ethyl 4-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-2-(methylsulfanyl)-5-pyrimidinecarboxylate

  • Molecular FormulaC19H25N5O2S
  • Average mass387.499 Da
  • Monoisotopic mass387.172882 Da
  • ChemSpider ID20313019

More details:






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

4-{[4-(4-Méthyl-1-pipérazinyl)phényl]amino}-2-(méthylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-[[4-(4-methyl-1-piperazinyl)phenyl]amino]-2-(methylthio)-, ethyl ester [ACD/Index Name]
Ethyl 4-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-2-(methylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-(4-methyl-1-piperazinyl)phenyl]amino}-2-(methylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
931942-28-8 [RN]
AGN-PC-017FUH
AKOS001523028
AS-871/43477549
ethyl 4-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-(methylthio)pyrimidine-5-carboxylate
ethyl 4-[4-(4-methyl-1-piperazinyl)anilino]-2-(methylsulfanyl)-5-pyrimidinecarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 563.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 108.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 8.09
ACD/KOC (pH 5.5): 40.00
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 363.25
ACD/KOC (pH 7.4): 1797.04
Polar Surface Area: 96 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 300.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  33.1
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7438.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.527E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -14.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0930
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8385  (months      )
   Biowin4 (Primary Survey Model) :   2.8332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2537
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5895
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 18.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  8.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.7234 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.626 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8269
      Log Koc:  3.917 

 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 = 2.051 (BCF = 112.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+013  hours   (1.883E+012 days)
    Half-Life from Model Lake : 4.931E+014  hours   (2.054E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       6.64e-009       0.821        1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr




                    

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