ChemSpider 2D Image | HCV-086 | C20H21FN2O5S

HCV-086

  • Molecular FormulaC20H21FN2O5S
  • Average mass420.454 Da
  • Monoisotopic mass420.115509 Da
  • ChemSpider ID8585310

More details:

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

2-(4-Fluoro-phenyl)-5-isopropoxy-6-methanesulfonylamino-benzofuran-3-carboxylic acid methylamide
2-(4-Fluorophenyl)-5-isopropoxy-N-methyl-6-[(methylsulfonyl)amino]-1-benzofuran-3-carboxamide [ACD/IUPAC Name]
2-(4-Fluorophényl)-5-isopropoxy-N-méthyl-6-[(méthylsulfonyl)amino]-1-benzofurane-3-carboxamide [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-5-isopropoxy-N-methyl-6-[(methylsulfonyl)amino]-1-benzofuran-3-carboxamid [German] [ACD/IUPAC Name]
3-Benzofurancarboxamide, 2-(4-fluorophenyl)-N-methyl-5-(1-methylethoxy)-6-[(methylsulfonyl)amino]- [ACD/Index Name]
HCV-086
2-(4-fluorophenyl)-5-isopropoxy-6-methanesulfonamido-N-methyl-1-benzofuran-3-carboxamide
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(methylsulfonamido)benzofuran-3-carboxamide
2-(4-fluorophenyl)-6-(methanesulfonamido)-N-methyl-5-propan-2-yloxy-1-benzofuran-3-carboxamide
2-(4-fluorophenyl)-6-methanesulfonamido-N-methyl-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.51
ACD/KOC (pH 5.5): 962.43
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 76.27
ACD/KOC (pH 7.4): 709.12
Polar Surface Area: 106 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 314.1±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.67E-011 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):  1.069
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -13.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0794
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7507  (months      )
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1992
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6105
 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):  6.23E-009 Pa (4.67E-011 mm Hg)
  Log Koa (Koawin est  ): 17.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  482 
       Octanol/air (Koa) model:  4.99E+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 = 221.0318 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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    :  9.544E+004
      Log Koc:  4.980 

 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 = 2.302 (BCF = 200.5)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+012  hours   (5.227E+010 days)
    Half-Life from Model Lake : 1.369E+013  hours   (5.702E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000154        1.16         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.03            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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