ChemSpider 2D Image | 6-Methyl-N,4-bis(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C20H21N3OS

6-Methyl-N,4-bis(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID2141719

More details:






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

5-Pyrimidinecarboxamide, 1,2,3,4-tetrahydro-6-methyl-N,4-bis(4-methylphenyl)-2-thioxo- [ACD/Index Name]
6-Methyl-N,4-bis(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
6-Methyl-N,4-bis(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
6-Méthyl-N,4-bis(4-méthylphényl)-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
(4S)-6-methyl-N,4-bis(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
333767-96-7 [RN]
6-Methyl-2-thioxo-4-p-tolyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid p-tolylamide
6-methyl-N,4-bis(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
6-methyl-N,4-bis(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
AC1MF614
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/12641050 [DBID]
BAS 00943965 [DBID]
BIM-0031690.P001 [DBID]
CBMicro_031813 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 489.54
    ACD/KOC (pH 5.5): 2930.55
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 489.49
    ACD/KOC (pH 7.4): 2930.25
    Polar Surface Area: 85 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 279.8±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) =  3.38
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  598.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  258.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
        Subcooled liquid VP: 8.19E-011 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):  7.805
           log Kow used: 3.38 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.61957 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.64E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.363E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.38  (KowWin est)
      Log Kaw used:  -12.637  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.017
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1099
       Biowin2 (Non-Linear Model)     :   0.9896
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1643  (months      )
       Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0591
       Biowin6 (MITI Non-Linear Model):   0.0181
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8531
     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):  1.09E-008 Pa (8.19E-011 mm Hg)
      Log Koa (Koawin est  ): 16.017
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  275 
           Octanol/air (Koa) model:  2.55E+003 
       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 = 225.9680 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.568 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 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    :  1.079E+004
          Log Koc:  4.033 
    
     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 = 1.906 (BCF = 80.62)
           log Kow used: 3.38 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.946E+011  hours   (8.109E+009 days)
        Half-Life from Model Lake : 2.123E+012  hours   (8.846E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              10.58  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:    10.41  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       0.000516        0.87         1000       
       Water     9.55            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.607           1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

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