ChemSpider 2D Image | acetamide, 2-[[4-hydroxy-6-(4-methoxyphenyl)-2-pyrimidinyl]thio]-N-(4-methylphenyl)- | C20H19N3O3S

acetamide, 2-[[4-hydroxy-6-(4-methoxyphenyl)-2-pyrimidinyl]thio]-N-(4-methylphenyl)-

  • Molecular FormulaC20H19N3O3S
  • Average mass381.448 Da
  • Monoisotopic mass381.114716 Da
  • ChemSpider ID974736

More details:

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

2-{[4-(4-Methoxyphenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[4-(4-Methoxyphenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-(4-Méthoxyphényl)-6-oxo-1,6-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1,6-dihydro-4-(4-methoxyphenyl)-6-oxo-2-pyrimidinyl]thio]-N-(4-methylphenyl)- [ACD/Index Name]
acetamide, 2-[[4-hydroxy-6-(4-methoxyphenyl)-2-pyrimidinyl]thio]-N-(4-methylphenyl)-
2-[[6-(4-methoxyphenyl)-4-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
2-[4-(4-Methoxy-phenyl)-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl]-N-p-tolyl-acetamide
2-[4-Hydroxy-6-(4-methoxy-phenyl)-pyrimidin-2-ylsulfanyl]-N-p-tolyl-acetamide
2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydro-2-pyrimidinyl]thio}-N-(4-methylphenyl)acetamide
2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40706520 [DBID]
BAS 03058243 [DBID]
EU-0042731 [DBID]
ZINC00893688 [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: 1.639
    Molar Refractivity: 106.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.31
    ACD/KOC (pH 5.5): 711.20
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 25.27
    ACD/KOC (pH 7.4): 263.13
    Polar Surface Area: 105 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 296.9±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-016  (Modified Grain method)
    Subcooled liquid VP: 4.26E-013 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):  42.6
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.406E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9627
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1690  (months      )
   Biowin4 (Primary Survey Model) :   3.5114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0624
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8161
 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):  5.68E-011 Pa (4.26E-013 mm Hg)
  Log Koa (Koawin est  ): 18.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+004 
       Octanol/air (Koa) model:  5E+005 
   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 = 124.8165 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 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    :  1.179E+005
      Log Koc:  5.072 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.667E+014  hours   (1.945E+013 days)
    Half-Life from Model Lake : 5.092E+015  hours   (2.122E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       7.14e-005       1.78         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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