ChemSpider 2D Image | 7-Chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isochromene-3-carboxamide | C17H15ClN2O5S

7-Chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isochromene-3-carboxamide

  • Molecular FormulaC17H15ClN2O5S
  • Average mass394.829 Da
  • Monoisotopic mass394.039032 Da
  • ChemSpider ID17582453

More details:

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

1H-2-Benzopyran-3-carboxamide, N-[4-(aminosulfonyl)phenyl]-7-chloro-3,4-dihydro-3-methyl-1-oxo- [ACD/Index Name]
7-Chlor-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isochromen-3-carboxamid [German] [ACD/IUPAC Name]
7-Chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-isochromene-3-carboxamide [ACD/IUPAC Name]
7-Chloro-3-méthyl-1-oxo-N-(4-sulfamoylphényl)-3,4-dihydro-1H-isochromène-3-carboxamide [French] [ACD/IUPAC Name]
7-chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydro-1H-2-benzopyran-3-carboxamide
7-CHLORO-3-METHYL-1-OXO-N-(4-SULFAMOYLPHENYL)-4H-2-BENZOPYRAN-3-CARBOXAMIDE
7-chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)-4H-isochromene-3-carboxamide
7-chloro-3-methyl-1-oxo-N-(4-sulfamoylphenyl)isochroman-3-carboxamide
924839-09-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.650
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.07
    ACD/KOC (pH 5.5): 378.62
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.99
    ACD/KOC (pH 7.4): 377.60
    Polar Surface Area: 124 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 261.7±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  149.1
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.7333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9191  (months      )
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1658
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 15.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  289 
   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 =   8.1172 E-12 cm3/molecule-sec
      Half-Life =     1.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.812 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    :  1781
      Log Koc:  3.251 

 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 = 0.512 (BCF = 3.253)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+012  hours   (6.279E+010 days)
    Half-Life from Model Lake : 1.644E+013  hours   (6.85E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000599        31.6         1000       
   Water     33.1            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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