ChemSpider 2D Image | acetamide, N-(3-acetylphenyl)-2-[(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)thio]- | C17H19N3O3S

acetamide, N-(3-acetylphenyl)-2-[(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)thio]-

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID776849

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acetamide, N-(3-acetylphenyl)-2-[(1,6-dihydro-6-oxo-4-propyl-2-pyrimidinyl)thio]-
Acetamide, N-(3-acetylphenyl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]- [ACD/Index Name]
N-(3-Acetylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-[(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
402864-19-1 [RN]
MFCD03487046
N-(3-Acetyl-phenyl)-2-(4-hydroxy-6-propyl-pyrimidin-2-ylsulfanyl)-acetamide
N-(3-acetylphenyl)-2-[(4-hydroxy-6-propyl-2-pyrimidinyl)thio]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05126732 [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: 615.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 325.9±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.09
    ACD/KOC (pH 5.5): 425.96
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 19.93
    ACD/KOC (pH 7.4): 249.10
    Polar Surface Area: 117 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 67.7±5.0 dyne/cm
    Molar Volume: 262.1±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-015  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  721.4
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4255.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.253E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -15.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8001
   Biowin2 (Non-Linear Model)     :   0.5847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1170
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6601
 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):  6.05E-010 Pa (4.54E-012 mm Hg)
  Log Koa (Koawin est  ): 16.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+003 
       Octanol/air (Koa) model:  1.92E+004 
   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 =  96.2134 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.334 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    :  4363
      Log Koc:  3.640 

 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 = -0.673 (BCF = 0.2123)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.579E+014  hours   (1.074E+013 days)
    Half-Life from Model Lake : 2.813E+015  hours   (1.172E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.1e-005        2.4          1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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