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Search term: MF = 'C_{22}H_{20}N_{4}O_{4}S'
ChemSpider 2D Image | N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-3-methyl-1-benzofuran-2-carboxamide | C22H20N4O4S

N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-3-methyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID981498

More details:

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

2-Benzofurancarboxamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-3-methyl- [ACD/Index Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-3-methyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-3-methyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{4-[(4,6-Diméthyl-2-pyrimidinyl)sulfamoyl]phényl}-3-méthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
381192-06-9 [RN]
N-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)-3-methyl-1-benzofuran-2-carboxamide
N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)(3-methylbenzo[d]furan-2-yl)carboxamide
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-methyl-1-benzofuran-2-carboxamide
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-3-methyl-1-benzofuran-2-carboxamide

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

BAS 03306045 [DBID]
ChemDiv1_009561 [DBID]
EU-0077599 [DBID]
ZINC00908243 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.677
    Molar Refractivity: 116.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.16
    ACD/KOC (pH 5.5): 2695.76
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 206.36
    ACD/KOC (pH 7.4): 1269.61
    Polar Surface Area: 123 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 309.6±3.0 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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-015  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.8044
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9139
   Biowin2 (Non-Linear Model)     :   0.7744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9558  (months      )
   Biowin4 (Primary Survey Model) :   3.2178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2614
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7060
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 16.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  3.85E+003 
   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 =  78.7175 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.631 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    :  4.083E+004
      Log Koc:  4.611 

 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 = 2.323 (BCF = 210.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.197E+010  hours   (3.832E+009 days)
    Half-Life from Model Lake : 1.003E+012  hours   (4.18E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0363          3.26         1000       
   Water     10.6            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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