ChemSpider 2D Image | MFCD00736215 | C14H13N3OS

MFCD00736215

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID601056

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

4-Hydroxy-6-(4-isopropylphenyl)-2-sulfanylpyrimidine-5-carbonitrile
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-6-[4-(1-methylethyl)phenyl]-4-oxo-2-thioxo- [ACD/Index Name]
5-pyrimidinecarbonitrile, 4-hydroxy-2-mercapto-6-[4-(1-methylethyl)phenyl]-
6-(4-Isopropylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
6-(4-Isopropylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
6-(4-Isopropylphényl)-4-oxo-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
6-(4-Isopropylphenyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
MFCD00736215
339235-45-9 [RN]
4-[4-(methylethyl)phenyl]-6-oxo-2-thioxo-1,3-dihydropyrimidine-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0593/0027394 [DBID]
ZINC00059493 [DBID]
ZINC04702759 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.651
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 11.88
    ACD/KOC (pH 5.5): 182.98
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.33
    Polar Surface Area: 97 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 65.2±5.0 dyne/cm
    Molar Volume: 207.2±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) =  2.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  534.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  228.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
        Subcooled liquid VP: 3.6E-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):  28.18
           log Kow used: 2.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  90.326 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Allylic/Vinyl Nitriles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.99E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.952E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.97  (KowWin est)
      Log Kaw used:  -11.486  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.456
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.4003
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3339  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7334  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2538
       Biowin6 (MITI Non-Linear Model):   0.0745
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9219
     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):  4.8E-007 Pa (3.6E-009 mm Hg)
      Log Koa (Koawin est  ): 14.456
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.25 
           Octanol/air (Koa) model:  70.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.8197 E-12 cm3/molecule-sec
          Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.628 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): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  461.1
          Log Koc:  2.664 
    
     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 = 1.590 (BCF = 38.86)
           log Kow used: 2.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.207E+010  hours   (5.029E+008 days)
        Half-Life from Model Lake : 1.317E+011  hours   (5.487E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.44  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.32  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       0.000229        3.22         1000       
       Water     13              900          1000       
       Soil      86.8            1.8e+003     1000       
       Sediment  0.276           8.1e+003     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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