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ChemSpider 2D Image | acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(3-methylphenyl)- | C19H17N3O2S

acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(3-methylphenyl)-

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID2052908

More details:






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Acetamide, 2-[(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)thio]-N-(3-methylphenyl)- [ACD/Index Name]
acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(3-methylphenyl)-
N-(3-Methylphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3-Méthylphényl)-2-[(4-oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(3-Methylphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide
N-(3-Methylphenyl)-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
2-((6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)-N-(m-tolyl)acetamide
2-(6-Oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-m-tolyl-acetamide
2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/40846799 [DBID]
ZINC04095406 [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: 1.655
    Molar Refractivity: 101.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.03
    ACD/KOC (pH 5.5): 1071.86
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 30.53
    ACD/KOC (pH 7.4): 268.17
    Polar Surface Area: 96 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 275.2±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) =  2.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  661.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  287.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.2E-015  (Modified Grain method)
        Subcooled liquid VP: 1.81E-012 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):  76.12
           log Kow used: 2.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  64.878 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.15E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.336E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.23  (KowWin est)
      Log Kaw used:  -14.770  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.000
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9732
       Biowin2 (Non-Linear Model)     :   0.9563
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3155  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0357
       Biowin6 (MITI Non-Linear Model):   0.0075
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7918
     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):  2.41E-010 Pa (1.81E-012 mm Hg)
      Log Koa (Koawin est  ): 17.000
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E+004 
           Octanol/air (Koa) model:  2.45E+004 
       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 = 122.7966 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.045 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.656E+005
          Log Koc:  5.219 
    
     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 = 1.015 (BCF = 10.35)
           log Kow used: 2.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.645E+013  hours   (1.102E+012 days)
        Half-Life from Model Lake : 2.885E+014  hours   (1.202E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.52  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.42  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       0.000378        1.8          1000       
       Water     19.3            900          1000       
       Soil      80.6            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 1.53e+003 hr
    
    
    
    
                        

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