ChemSpider 2D Image | E-7820 | C17H12N4O2S

E-7820

  • Molecular FormulaC17H12N4O2S
  • Average mass336.368 Da
  • Monoisotopic mass336.068085 Da
  • ChemSpider ID170592

More details:






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

3-Cyan-N-(3-cyan-4-methyl-1H-indol-7-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
3-Cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide [ACD/IUPAC Name]
3-Cyano-N-(3-cyano-4-méthyl-1H-indol-7-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Cyano-N-(3-cyano-4-methyl-1H-indole-7-yl)benzensulfonamide
Benzenesulfonamide, 3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)- [ACD/Index Name]
E-7820
289483-69-8 [RN]
3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide
BENZENESULFONAMIDE,3-CYANO-N-(3-CYANO-4-METHYL-1H-INDOL-7-YL)-
E7820
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 7820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 626.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.5±34.3 °C
Index of Refraction: 1.720
Molar Refractivity: 89.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.37
ACD/KOC (pH 5.5): 677.94
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 55.65
ACD/KOC (pH 7.4): 595.36
Polar Surface Area: 118 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 225.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-012  (Modified Grain method)
    Subcooled liquid VP: 6.93E-010 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):  8.542
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -12.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2561
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2162  (months      )
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0463
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  9.24E-008 Pa (6.93E-010 mm Hg)
  Log Koa (Koawin est  ): 15.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  2.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.24E+005
      Log Koc:  5.093 

 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 = 1.714 (BCF = 51.77)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.718E+011  hours   (1.133E+010 days)
    Half-Life from Model Lake : 2.966E+012  hours   (1.236E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       4.08e-005       1.28         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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