ChemSpider 2D Image | 4,6-Diphenylpyrimidine-2-thiol | C16H12N2S

4,6-Diphenylpyrimidine-2-thiol

  • Molecular FormulaC16H12N2S
  • Average mass264.345 Da
  • Monoisotopic mass264.072113 Da
  • ChemSpider ID2301771

More details:

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

2(1H)-Pyrimidinethione, 4,6-diphenyl- [ACD/Index Name]
4,6-Diphenyl-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4,6-Diphényl-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4,6-Diphenyl-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4,6-Diphenylpyrimidine-2-thiol
2(1H)-PYRIMIDINETHIONE,4,6-DIPHENYL-
32079-26-8 [RN]
4,6-diphenyl-1H-pyrimidine-2-thione
4,6-Diphenyl-2-mercaptopyrimidine
4,6-Diphenyl-pyrimidine-2-thiol
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 425.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.2±29.6 °C
    Index of Refraction: 1.658
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 298.15
    ACD/KOC (pH 5.5): 2023.57
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 60.24
    ACD/KOC (pH 7.4): 408.87
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 222.8±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 5.14E-007 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):  0.5974
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.881E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0880
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3233
 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):  6.85E-005 Pa (5.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2689 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 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): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.281E+004
      Log Koc:  4.358 

 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 = 3.373 (BCF = 2361)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1304  hours   (54.33 days)
    Half-Life from Model Lake : 1.436E+004  hours   (598.4 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.0479          1.82         1000       
   Water     8.91            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  37.6            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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