ChemSpider 2D Image | N-(2,6-Difluorophenyl)-5-fluoro-8-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide | C12H8F3N5O3S

N-(2,6-Difluorophenyl)-5-fluoro-8-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide

  • Molecular FormulaC12H8F3N5O3S
  • Average mass359.284 Da
  • Monoisotopic mass359.029999 Da
  • ChemSpider ID7974672

More details:






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

[1,2,4]Triazolo[1,5-c]pyrimidine-2-sulfonamide, N-(2,6-difluorophenyl)-5-fluoro-8-methoxy- [ACD/Index Name]
N-(2,6-Difluorophenyl)-5-fluoro-8-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide [ACD/IUPAC Name]
N-(2,6-Difluorophényl)-5-fluoro-8-méthoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide [French] [ACD/IUPAC Name]
N-(2,6-Difluorphenyl)-5-fluor-8-methoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-sulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.53
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 107 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 204.5±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-007 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):  479.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3131.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.268E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7216
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1263  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0761
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 13.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  6.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2713 E-12 cm3/molecule-sec
      Half-Life =     1.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2306
      Log Koc:  3.363 

 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 = 0.251 (BCF = 1.783)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.16E+010  hours   (2.983E+009 days)
    Half-Life from Model Lake : 7.811E+011  hours   (3.254E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.23e-007       40.9         1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr




                    

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