ChemSpider 2D Image | Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-5-pyrimidinecarboxylate | C19H23N5O3S

Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-5-pyrimidinecarboxylate

  • Molecular FormulaC19H23N5O3S
  • Average mass401.483 Da
  • Monoisotopic mass401.152161 Da
  • ChemSpider ID1678945

More details:

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

4-Amino-2-{[2-oxo-2-(4-phényl-1-pipérazinyl)éthyl]sulfanyl}-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-amino-2-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-, ethyl ester [ACD/Index Name]
Ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]sulfanyl}-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
838849-47-1 [RN]
ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate
ethyl 4-amino-2-{[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio}-5-pyrimidinecarboxylate
ethyl 4-amino-2-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}pyrimidine-5-carboxylate
ethyl 6-imino-2-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-1,6-dihydropyrimidine-5-carboxylate

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

MLS000052925 [DBID]
SMR000082794 [DBID]
ZINC02891126 [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: 627.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 333.0±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 108.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.08
    ACD/KOC (pH 5.5): 794.16
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.29
    ACD/KOC (pH 7.4): 796.27
    Polar Surface Area: 127 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 74.3±5.0 dyne/cm
    Molar Volume: 293.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-012  (Modified Grain method)
    Subcooled liquid VP: 6.08E-010 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):  36.3
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5421.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.871E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -18.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.8516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0302  (months      )
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7747
 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):  8.11E-008 Pa (6.08E-010 mm Hg)
  Log Koa (Koawin est  ): 20.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37 
       Octanol/air (Koa) model:  2.09E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.5210 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3055
      Log Koc:  3.485 

 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 = 1.028 (BCF = 10.68)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.351E+017  hours   (9.796E+015 days)
    Half-Life from Model Lake : 2.565E+018  hours   (1.069E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       7.58e-011       1.29         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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