ChemSpider 2D Image | 2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide | C22H21N3O3S

2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC22H21N3O3S
  • Average mass407.485 Da
  • Monoisotopic mass407.130371 Da
  • ChemSpider ID1102133

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

2-[(5-Allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
2-[(5-Allyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Allyl-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Allyl-6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[1,4-dihydro-6-methyl-4-oxo-5-(2-propen-1-yl)-2-pyrimidinyl]thio]-N-(4-phenoxyphenyl)- [ACD/Index Name]
acetamide, 2-[[1,6-dihydro-4-methyl-6-oxo-5-(2-propen-1-yl)-2-pyrimidinyl]thio]-N-(4-phenoxyphenyl)-
2-(5-Allyl-4-methyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(4-phenoxy-phenyl)-acetamide
2-[(5-allyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
2-[(5-allyl-4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(4-phenoxyphenyl)acetamide
2-[(6-methyl-4-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01142319 [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: 1.623
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 860.86
    ACD/KOC (pH 5.5): 4382.94
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 608.45
    ACD/KOC (pH 7.4): 3097.85
    Polar Surface Area: 105 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 329.0±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-017  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  1.254
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -14.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2083  (months      )
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0135
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4426
 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):  1.52E-011 Pa (1.14E-013 mm Hg)
  Log Koa (Koawin est  ): 18.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+005 
       Octanol/air (Koa) model:  8.24E+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 = 137.9708 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 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    :  4.094E+005
      Log Koc:  5.612 

 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 = 2.313 (BCF = 205.4)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.996E+013  hours   (8.318E+011 days)
    Half-Life from Model Lake : 2.178E+014  hours   (9.075E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00445         1.18         1000       
   Water     9.27            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.23            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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