ChemSpider 2D Image | 5-pyrimidinecarbonitrile, 1,6-dihydro-2-(methylthio)-6-oxo-4-phenyl- | C12H9N3OS

5-pyrimidinecarbonitrile, 1,6-dihydro-2-(methylthio)-6-oxo-4-phenyl-

  • Molecular FormulaC12H9N3OS
  • Average mass243.284 Da
  • Monoisotopic mass243.046631 Da
  • ChemSpider ID345368

More details:

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

2-(Methylsulfanyl)-4-oxo-6-phenyl-1,4-dihydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4-oxo-6-phenyl-1,4-dihydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4-oxo-6-phényl-1,4-dihydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
2-(methylsulfanyl)-4-oxo-6-phenyl-1,4-dihydropyrimidine-5-carbonitrile
2-(methylsulfanyl)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 1,4-dihydro-2-(methylthio)-4-oxo-6-phenyl- [ACD/Index Name]
5-pyrimidinecarbonitrile, 1,6-dihydro-2-(methylthio)-6-oxo-4-phenyl-
97693-21-5 [RN]
2-(Methylthio)-4-oxo-6-phenyl-1,4-dihydropyrimidine-5-carbonitrile
2-(methylthio)-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS030479 [DBID]
AIDS-030479 [DBID]
Maybridge3_004962 [DBID]
NCI60_030977 [DBID]
NSC686027 [DBID]
ZINC00081205 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 395.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.1±30.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 2.49
    ACD/KOC (pH 5.5): 43.90
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.61
    Polar Surface Area: 91 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 185.9±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.16E-008 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):  475.2
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24369 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.554E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0668
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1015
   Biowin6 (MITI Non-Linear Model):   0.0255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  1.55E-006 Pa (1.16E-008 mm Hg)
  Log Koa (Koawin est  ): 15.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94 
       Octanol/air (Koa) model:  499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2900 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.105E+004
      Log Koc:  4.043 

 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 = 0.625 (BCF = 4.213)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.447E+012  hours   (6.03E+010 days)
    Half-Life from Model Lake : 1.579E+013  hours   (6.578E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       7.47e-007       3.55         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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