ChemSpider 2D Image | 4(3H)-pyrimidinone, 2-[(1H-benzimidazol-2-ylmethyl)thio]-6-phenyl- | C18H14N4OS

4(3H)-pyrimidinone, 2-[(1H-benzimidazol-2-ylmethyl)thio]-6-phenyl-

  • Molecular FormulaC18H14N4OS
  • Average mass334.395 Da
  • Monoisotopic mass334.088837 Da
  • ChemSpider ID635199

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

2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-6-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-6-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylméthyl)sulfanyl]-6-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[(1H-benzimidazol-2-ylmethyl)thio]-6-phenyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(1H-benzimidazol-2-ylmethyl)thio]-6-phenyl-
2-(1H-BENZIMIDAZOL-2-YLMETHYLSULFANYL)-4-PHENYL-1H-PYRIMIDIN-6-ONE
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-phenyl-1H-pyrimidin-4-one
2-(1H-Benzoimidazol-2-ylmethylsulfanyl)-6-phenyl-1H-pyrimidin-4-one
2-(1H-Benzoimidazol-2-ylmethylsulfanyl)-6-phenyl-3H-pyrimidin-4-one
2-(benzimidazol-2-ylmethylthio)-6-phenylhydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-422/15402700 [DBID]
ZINC00136649 [DBID]
ZINC08306355 [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: 610.0±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: 322.7±34.3 °C
    Index of Refraction: 1.738
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 113.15
    ACD/KOC (pH 5.5): 953.93
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 38.78
    ACD/KOC (pH 7.4): 326.97
    Polar Surface Area: 95 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 59.8±7.0 dyne/cm
    Molar Volume: 238.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-016  (Modified Grain method)
    Subcooled liquid VP: 3.31E-013 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):  73.91
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.5148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1145
 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):  4.41E-011 Pa (3.31E-013 mm Hg)
  Log Koa (Koawin est  ): 18.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+004 
       Octanol/air (Koa) model:  8.87E+005 
   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 = 181.5219 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4.693E+005
      Log Koc:  5.671 

 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 = 1.119 (BCF = 13.14)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.907E+014  hours   (2.878E+013 days)
    Half-Life from Model Lake : 7.535E+015  hours   (3.14E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       8.09e-005       1.28         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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