ChemSpider 2D Image | 1-(2-Methylphenyl)-4-oxo-6-sulfanyl-2-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile | C16H13N3OS2

1-(2-Methylphenyl)-4-oxo-6-sulfanyl-2-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC16H13N3OS2
  • Average mass327.424 Da
  • Monoisotopic mass327.049988 Da
  • ChemSpider ID3451765

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

1-(2-Methylphenyl)-4-oxo-6-sulfanyl-2-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)-4-oxo-6-sulfanyl-2-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
1-(2-Méthylphényl)-4-oxo-6-sulfanyl-2-(2-thiényl)-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
1-(2-Methylphenyl)-4-oxo-6-sulfanyl-2-(2-thienyl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-6-mercapto-1-(2-methylphenyl)-4-oxo-2-(2-thienyl)- [ACD/Index Name]
1-(2-methylphenyl)-4-oxo-6-sulfanyl-2-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
3-(2-methylphenyl)-6-oxo-4-sulfanyl-2-(2-thienyl)-1,2,3-trihydropyrimidine-5-carbonitrile
3-(2-methylphenyl)-6-oxo-4-sulfanyl-2-thiophen-2-yl-1,2-dihydropyrimidine-5-carbonitrile
6-Mercapto-4-oxo-2-thiophen-2-yl-1-o-tolyl-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile
720672-25-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42810628 [DBID]
MLS000537615 [DBID]
SMR000163033 [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: 512.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±30.1 °C
    Index of Refraction: 1.705
    Molar Refractivity: 90.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 4.39
    ACD/KOC (pH 5.5): 45.92
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 70.1±5.0 dyne/cm
    Molar Volume: 232.1±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  9.878
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3367.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9582
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0094  (months      )
   Biowin4 (Primary Survey Model) :   3.1590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0593
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8133
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.6347 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3914
      Log Koc:  3.593 

 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 = 1.705 (BCF = 50.75)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.351E+007  hours   (2.229E+006 days)
    Half-Life from Model Lake : 5.837E+008  hours   (2.432E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0337          1.67         1000       
   Water     13.8            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.462           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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