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Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | 5-Chloro-N-{2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)-4-pyrimidinecarboxamide | C24H21ClN4O3S

5-Chloro-N-{2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)-4-pyrimidinecarboxamide

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID12282254

More details:

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

4-Pyrimidinecarboxamide, 5-chloro-N-[2-[[(4-methylphenyl)amino]carbonyl]-3-benzofuranyl]-2-(propylthio)- [ACD/Index Name]
5-Chlor-N-{2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)-4-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Chloro-N-{2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)-4-pyrimidinecarboxamide [ACD/IUPAC Name]
5-Chloro-N-{2-[(4-méthylphényl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)-4-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-chloro-N-{2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl}-2-(propylsulfanyl)pyrimidine-4-carboxamide
{3-[(5-chloro-2-propylthiopyrimidin-4-yl)carbonylamino]benzo[d]furan-2-yl}-N-(4-methylphenyl)carboxamide
5-chloro-N-[2-[(4-methylphenyl)carbamoyl]-1-benzofuran-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
879942-38-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.687
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6582.15
ACD/KOC (pH 5.5): 18820.82
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6049.75
ACD/KOC (pH 7.4): 17298.50
Polar Surface Area: 122 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 341.0±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-017  (Modified Grain method)
    Subcooled liquid VP: 2.53E-014 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):  0.008485
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.876E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -14.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8111
   Biowin2 (Non-Linear Model)     :   0.5307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2447
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9602
 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):  3.37E-012 Pa (2.53E-014 mm Hg)
  Log Koa (Koawin est  ): 20.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+005 
       Octanol/air (Koa) model:  1.29E+008 
   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 =  67.9240 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.243E+004
      Log Koc:  4.966 

 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 = 3.851 (BCF = 7103)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+013  hours   (1.412E+012 days)
    Half-Life from Model Lake : 3.696E+014  hours   (1.54E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00302         3.78         1000       
   Water     1.38            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

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