ChemSpider 2D Image | 2-[(5-Allyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide | C17H19N3O2S

2-[(5-Allyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide

  • Molecular FormulaC17H19N3O2S
  • Average mass329.417 Da
  • Monoisotopic mass329.119812 Da
  • ChemSpider ID625117

More details:

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

2-[(5-Allyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Allyl-4-méthyl-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
Acetamide, 2-[[1,6-dihydro-4-methyl-6-oxo-5-(2-propen-1-yl)-2-pyrimidinyl]thio]-N-(4-methylphenyl)- [ACD/Index Name]
acetamide, 2-[[4-hydroxy-6-methyl-5-(2-propen-1-yl)-2-pyrimidinyl]thio]-N-(4-methylphenyl)-
2-(5-Allyl-4-hydroxy-6-methyl-pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
2-(5-Allyl-4-methyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-p-tolyl-acetamide
2-[(5-allyl-4-hydroxy-6-methylpyrimidin-2-yl)thio]-N-(4-methylphenyl)acetamide
More...

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

BAS 03058328 [DBID]
EU-0076077 [DBID]
ZINC00113918 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.98
    ACD/KOC (pH 5.5): 635.52
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 41.19
    ACD/KOC (pH 7.4): 451.52
    Polar Surface Area: 96 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 269.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  72.94
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.466E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.8319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7334
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  505 
   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 = 135.9908 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  4.272E+004
      Log Koc:  4.631 

 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 = 1.151 (BCF = 14.15)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.554E+011  hours   (1.481E+010 days)
    Half-Life from Model Lake : 3.877E+012  hours   (1.615E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00203         1.19         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement