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

acetamide, 2-[(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-N,N-diphenyl-

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID1016848

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

2-[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-diphenylacetamid [German] [ACD/IUPAC Name]
2-[(6-Methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-diphenylacetamide [ACD/IUPAC Name]
2-[(6-Méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N,N-diphénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)thio]-N,N-diphenyl- [ACD/Index Name]
acetamide, 2-[(1,6-dihydro-4-methyl-6-oxo-2-pyrimidinyl)thio]-N,N-diphenyl-
2-(4-Hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-N,N-diphenyl-acetamide
2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N,N-diphenylacetamide
2-(4-Methyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N,N-diphenyl-acetamide
2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N,N-diphenylacetamide
2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diphenylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40697186 [DBID]
BAS 01906931 [DBID]
ZINC00976216 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.6±3.0 kJ/mol
    Flash Point: 308.5±30.7 °C
    Index of Refraction: 1.644
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.48
    ACD/KOC (pH 5.5): 500.05
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 29.49
    ACD/KOC (pH 7.4): 355.49
    Polar Surface Area: 87 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 281.3±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  532.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -12.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0466
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3768
 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):  2.84E-009 Pa (2.13E-011 mm Hg)
  Log Koa (Koawin est  ): 13.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3819 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.726E+005
      Log Koc:  5.237 

 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 = 0.253 (BCF = 1.791)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.621E+011  hours   (6.755E+009 days)
    Half-Life from Model Lake : 1.769E+012  hours   (7.369E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00622         2.07         1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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