ChemSpider 2D Image | acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)- | C24H19N3O3S

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

  • Molecular FormulaC24H19N3O3S
  • Average mass429.491 Da
  • Monoisotopic mass429.114716 Da
  • ChemSpider ID1165308

More details:

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

2-[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)- [ACD/Index Name]
acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)-
2-(6-Oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(4-phenoxy-phenyl)-acetamide
2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
2-[(4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
2-[(6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
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    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: 1.657
    Molar Refractivity: 123.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1063.17
    ACD/KOC (pH 5.5): 5046.32
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 262.51
    ACD/KOC (pH 7.4): 1245.99
    Polar Surface Area: 105 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 334.3±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-018  (Modified Grain method)
    Subcooled liquid VP: 9.79E-015 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):  1.293
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -16.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1413
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1817  (months      )
   Biowin4 (Primary Survey Model) :   3.5204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0731
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5010
 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):  1.31E-012 Pa (9.79E-015 mm Hg)
  Log Koa (Koawin est  ): 20.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+006 
       Octanol/air (Koa) model:  4.02E+007 
   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 = 107.5830 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 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    :  1.588E+006
      Log Koc:  6.201 

 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 = 2.177 (BCF = 150.2)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+015  hours   (6.151E+013 days)
    Half-Life from Model Lake :  1.61E+016  hours   (6.71E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000944        2.02         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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