ChemSpider 2D Image | 2-[(4-Methyl-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamide | C19H17N3O2S

2-[(4-Methyl-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID2206486

More details:

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

2-[(4-Methyl-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-2-pyrimidinyl)sulfanyl]-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-[(4-Méthyl-2-pyrimidinyl)sulfanyl]-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[(4-methylpyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Acetamide, 2-[(4-methyl-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)- [ACD/Index Name]
2-(4-methylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
2-(4-Methyl-pyrimidin-2-ylsulfanyl)-N-(4-phenoxy-phenyl)-acetamide
2-(4-methylpyrimidin-2-ylthio)-N-(4-phenoxyphenyl)acetamide
2-[(4-methyl-2-pyrimidinyl)thio]-N-(4-phenoxyphenyl)acetamide
2-[(4-methylpyrimidin-2-yl)thio]-N-(4-phenoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05288957 [DBID]
ZINC04182051 [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: 568.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±27.3 °C
    Index of Refraction: 1.660
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 574.85
    ACD/KOC (pH 5.5): 3287.69
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 574.85
    ACD/KOC (pH 7.4): 3287.68
    Polar Surface Area: 89 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 268.6±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  2.555
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -12.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1698
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7311
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 16.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8079 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8071
      Log Koc:  3.907 

 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 = 2.344 (BCF = 220.8)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+011  hours   (6.836E+009 days)
    Half-Life from Model Lake :  1.79E+012  hours   (7.457E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       2.85e-005       9.58         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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