ChemSpider 2D Image | N-(2,5-Dimethoxyphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide | C20H19N3O4S

N-(2,5-Dimethoxyphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide

  • Molecular FormulaC20H19N3O4S
  • Average mass397.448 Da
  • Monoisotopic mass397.109619 Da
  • ChemSpider ID1517799

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

Acetamide, 2-[(1,6-dihydro-6-oxo-4-phenyl-2-pyrimidinyl)thio]-N-(2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(2,5-Dimethoxyphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dimethoxyphenyl)-2-[(4-oxo-6-phenyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,5-Diméthoxyphényl)-2-[(4-oxo-6-phényl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
517870-09-6 [RN]
MFCD03778963
N-(2,5-dimethoxyphenyl)-2-((6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)acetamide
N-(2,5-Dimethoxy-phenyl)-2-(4-hydroxy-6-phenyl-pyrimidin-2-ylsulfanyl)-acetamide
N-(2,5-dimethoxyphenyl)-2-(4-hydroxy-6-phenylpyrimidin-2-ylthio)acetamide
N-(2,5-Dimethoxy-phenyl)-2-(6-oxo-4-phenyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05450563 [DBID]
ZINC04643794 [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: 1.632
    Molar Refractivity: 108.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.53
    ACD/KOC (pH 5.5): 640.97
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 14.53
    ACD/KOC (pH 7.4): 156.46
    Polar Surface Area: 114 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 303.3±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  257.2
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -17.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1604
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.6389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1690
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1277
 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):  2.71E-011 Pa (2.03E-013 mm Hg)
  Log Koa (Koawin est  ): 18.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  8.73E+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 = 210.3566 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  5.29E+004
      Log Koc:  4.723 

 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 = 0.284 (BCF = 1.924)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.91E+015  hours   (3.713E+014 days)
    Half-Life from Model Lake :  9.72E+016  hours   (4.05E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.33e-005       1.12         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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