ChemSpider 2D Image | 2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-N-phenylacetamide | C18H15N3O2S

2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-N-phenylacetamide

  • Molecular FormulaC18H15N3O2S
  • Average mass337.396 Da
  • Monoisotopic mass337.088501 Da
  • ChemSpider ID717199

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

2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]-N-phenylacetamide
2-[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[(4-Oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-phenylacetamide [ACD/IUPAC Name]
2-[(4-Oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(1,4-dihydro-4-oxo-6-phenyl-2-pyrimidinyl)thio]-N-phenyl- [ACD/Index Name]
acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-phenyl-
2-(4-HYDROXY-6-PHENYLPYRIMIDIN-2-YL)SULFANYL-N-PHENYLACETAMIDE
2-(4-Hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-N-phenyl-acetamide
2-(4-hydroxy-6-phenylpyrimidin-2-ylthio)-N-phenylacetamide
2-(6-Oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-phenyl-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01849620 [DBID]
EU-0073470 [DBID]
ZINC00196968 [DBID]
ZINC00337435 [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: 1.665
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.04
    ACD/KOC (pH 5.5): 700.57
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 21.56
    ACD/KOC (pH 7.4): 225.28
    Polar Surface Area: 96 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 260.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-015  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  271.2
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.529E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -14.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0532
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2973
 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):  4.91E-010 Pa (3.68E-012 mm Hg)
  Log Koa (Koawin est  ): 16.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+003 
       Octanol/air (Koa) model:  7.64E+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 = 102.6626 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 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    :  1.023E+005
      Log Koc:  5.010 

 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 = 0.593 (BCF = 3.921)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+013  hours   (1.192E+012 days)
    Half-Life from Model Lake :  3.12E+014  hours   (1.3E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000199        2.1          1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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