ChemSpider 2D Image | 2,5-Difluoro-N-(2-{[3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)benzenesulfonamide | C19H14F3N5O3S

2,5-Difluoro-N-(2-{[3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)benzenesulfonamide

  • Molecular FormulaC19H14F3N5O3S
  • Average mass449.406 Da
  • Monoisotopic mass449.076935 Da
  • ChemSpider ID21008742

More details:

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

2,5-Difluor-N-(2-{[3-(3-fluorphenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Difluoro-N-(2-{[3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Difluoro-N-(2-{[3-(3-fluorophényl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}éthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-difluoro-N-[2-[[3-(3-fluorophenyl)-1,2,4-triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]- [ACD/Index Name]
1020976-11-7 [RN]
2,5-difluoro-N-(2-((3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)benzenesulfonamide
2,5-difluoro-N-(2-{[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}ethyl)benzene-1-sulfonamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.00
ACD/KOC (pH 5.5): 864.84
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.28
ACD/KOC (pH 7.4): 838.40
Polar Surface Area: 107 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 289.3±7.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  2.24
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2047
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2072
 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):  5.61E-008 Pa (4.21E-010 mm Hg)
  Log Koa (Koawin est  ): 16.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.4 
       Octanol/air (Koa) model:  2.98E+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 =  45.2697 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.835 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    :  7.536E+005
      Log Koc:  5.877 

 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 = 1.849 (BCF = 70.57)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.013E+011  hours   (1.255E+010 days)
    Half-Life from Model Lake : 3.286E+012  hours   (1.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.69e-005       5.67         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

Click to predict properties on the Chemicalize site


Advertisement