ChemSpider 2D Image | 3-[4-Amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]benzenesulfonamide | C19H13ClFN3O2S2

3-[4-Amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]benzenesulfonamide

  • Molecular FormulaC19H13ClFN3O2S2
  • Average mass433.907 Da
  • Monoisotopic mass433.012177 Da
  • ChemSpider ID9456927

More details:

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

3-[4-Amino-3-(3-chlor-4-fluorphenyl)thieno[3,2-c]pyridin-7-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
3-[4-Amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]benzenesulfonamide [ACD/IUPAC Name]
3-[4-Amino-3-(3-chloro-4-fluorophényl)thiéno[3,2-c]pyridin-7-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl]- [ACD/Index Name]
3-(4-amino-3-(3-chloro-4-fluorophenyl)thieno[3,2-c]pyridin-7-yl)benzenesulfonamide
CHEMBL241517
GW856804X

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

Density: 1.5±0.1 g/cm3
Boiling Point: 709.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.6±35.7 °C
Index of Refraction: 1.707
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 886.98
ACD/KOC (pH 5.5): 4106.67
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1198.70
ACD/KOC (pH 7.4): 5549.92
Polar Surface Area: 136 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 284.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  0.3051
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -14.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6852
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4918  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7029
 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):  1.08E-009 Pa (8.09E-012 mm Hg)
  Log Koa (Koawin est  ): 19.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+003 
       Octanol/air (Koa) model:  3.13E+006 
   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 = 198.5535 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 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    :  5.892E+006
      Log Koc:  6.770 

 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 = 2.717 (BCF = 521.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+013  hours   (9.624E+011 days)
    Half-Life from Model Lake :  2.52E+014  hours   (1.05E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       1.81e-005       1.29         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.79            3.89e+004    0          
     Persistence Time: 8.5e+003 hr

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