Found 596 results

Search term: MF = 'C_{23}H_{23}N_{5}O_{2}S_{2}'
ChemSpider 2D Image | 4-pyrimidinol, 6-[(2-benzothiazolylthio)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]- | C23H23N5O2S2

4-pyrimidinol, 6-[(2-benzothiazolylthio)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-

  • Molecular FormulaC23H23N5O2S2
  • Average mass465.591 Da
  • Monoisotopic mass465.129303 Da
  • ChemSpider ID4985977

More details:

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

4(1H)-Pyrimidinone, 6-[(2-benzothiazolylthio)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-[(2-benzothiazolylthio)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-
4-pyrimidinol, 6-[(2-benzothiazolylthio)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-
6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-[(1,3-Benzothiazol-2-ylsulfanyl)méthyl]-2-[4-(3-méthoxyphényl)-1-pipérazinyl]-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[4-(3-methoxyphenyl)-1-piperazinyl]-4(3H)-pyrimidinone
6-[(1,3-Benzothiazol-2-ylsulfanyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4(3H)-one
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1H-pyrimidin-4-one
6-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13828190 [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: 659.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 352.7±34.3 °C
    Index of Refraction: 1.729
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 162.36
    ACD/KOC (pH 5.5): 1292.58
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.53
    ACD/KOC (pH 7.4): 1421.31
    Polar Surface Area: 124 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 327.6±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 2.69E-014 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):  14.76
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.313E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -21.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4525
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8574  (months      )
   Biowin4 (Primary Survey Model) :   2.9651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3619
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4314
 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):  3.59E-012 Pa (2.69E-014 mm Hg)
  Log Koa (Koawin est  ): 24.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+005 
       Octanol/air (Koa) model:  3.72E+011 
   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 = 443.2292 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.375 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  4.656E+006
      Log Koc:  6.668 

 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 = 1.018 (BCF = 10.42)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.611E+020  hours   (1.921E+019 days)
    Half-Life from Model Lake :  5.03E+021  hours   (2.096E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.51e-009       0.566        1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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