ChemSpider 2D Image | 1-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone | C24H26N4O2S

1-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone

  • Molecular FormulaC24H26N4O2S
  • Average mass434.554 Da
  • Monoisotopic mass434.177643 Da
  • ChemSpider ID1022473

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

1-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanon [German] [ACD/IUPAC Name]
1-{4-[4-(4-Methoxyphenyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone [ACD/IUPAC Name]
1-{4-[4-(4-Méthoxyphényl)-1-pipérazinyl]-6-méthyl-1-phényl-2-thioxo-1,2-dihydro-5-pyrimidinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1,2-dihydro-4-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-5-pyrimidinyl]- [ACD/Index Name]
1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
1-{4-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]-6-METHYL-1-PHENYL-2-SULFANYLIDENEPYRIMIDIN-5-YL}ETHANONE
664971-64-6 [RN]
AC1LO40A
AGN-PC-0K23MU
CHEMBL1496083
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41812479 [DBID]
MLS000088873 [DBID]
SMR000073047 [DBID]
ZINC00987115 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 610.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 34.40
    ACD/KOC (pH 5.5): 355.75
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.57
    ACD/KOC (pH 7.4): 729.74
    Polar Surface Area: 80 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 351.5±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.3325
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00092205 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.159E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8124
   Biowin2 (Non-Linear Model)     :   0.7111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8712  (months      )
   Biowin4 (Primary Survey Model) :   3.1980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3800
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.3912 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.972 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.204E+004
      Log Koc:  4.081 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.680 (BCF = 478.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.844E+010  hours   (3.685E+009 days)
    Half-Life from Model Lake : 9.648E+011  hours   (4.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000902        0.762        1000       
   Water     8.09            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.18            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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