ChemSpider 2D Image | acetamide, 2-[[4-hydroxy-6-(methoxymethyl)-2-pyrimidinyl]thio]-N-(4-methoxyphenyl)- | C15H17N3O4S

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

  • Molecular FormulaC15H17N3O4S
  • Average mass335.378 Da
  • Monoisotopic mass335.093964 Da
  • ChemSpider ID664819

More details:

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

2-{[4-(methoxymethyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
2-{[6-(Methoxymethyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[6-(Methoxymethyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{[6-(Méthoxyméthyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]sulfanyl}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1,4-dihydro-6-(methoxymethyl)-4-oxo-2-pyrimidinyl]thio]-N-(4-methoxyphenyl)- [ACD/Index Name]
Acetamide, 2-[[1,6-dihydro-4-(methoxymethyl)-6-oxo-2-pyrimidinyl]thio]-N-(4-methoxyphenyl)-
acetamide, 2-[[4-hydroxy-6-(methoxymethyl)-2-pyrimidinyl]thio]-N-(4-methoxyphenyl)-
2-(4-Hydroxy-6-methoxymethyl-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
2-(4-Methoxymethyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-phenyl)-acetamide
2-[[4-(METHOXYMETHYL)-6-OXO-1H-PYRIMIDIN-2-YL]SULFANYL]-N-(4-METHOXYPHENYL)ACETAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02232253 [DBID]
EU-0040792 [DBID]
ZINC00228069 [DBID]
ZINC04674234 [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: 1.614
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.63
    ACD/KOC (pH 5.5): 103.14
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.21
    ACD/KOC (pH 7.4): 27.01
    Polar Surface Area: 114 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 251.5±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  574.3
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42204 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -16.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.4394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3370  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3734
 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):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 16.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  3.97E+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 = 107.0187 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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    :  605.3
      Log Koc:  2.782 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+015  hours   (4.904E+013 days)
    Half-Life from Model Lake : 1.284E+016  hours   (5.35E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.25e-006       2.18         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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