ChemSpider 2D Image | galosemide | C15H14F3N3O3S

galosemide

  • Molecular FormulaC15H14F3N3O3S
  • Average mass373.350 Da
  • Monoisotopic mass373.070801 Da
  • ChemSpider ID61944

More details:

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

52157-91-2 [RN]
Galosemida [Spanish] [INN]
galosemide [INN]
galosémide [French] [INN]
Galosemidum [Latin]
J8QB2W9908
N-((4-(a,a,a-Trifluoro-m-toluidino)-3-pyridyl)sulfonyl)propionamide
N-[(4-{[3-(Trifluormethyl)phenyl]amino}-3-pyridinyl)sulfonyl]propanamid [German] [ACD/IUPAC Name]
N-[(4-{[3-(Trifluoromethyl)phenyl]amino}-3-pyridinyl)sulfonyl]propanamide [ACD/IUPAC Name]
N-[(4-{[3-(Trifluorométhyl)phényl]amino}-3-pyridinyl)sulfonyl]propanamide [French] [ACD/IUPAC Name]
More...

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

3680 [DBID]
BRN 0501125 [DBID]
C 2124 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 84.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 28.75
ACD/KOC (pH 5.5): 220.61
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 19.24
Polar Surface Area: 97 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 262.9±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  111.6
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.371E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -12.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3389
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4777
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3544 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.088E+004
      Log Koc:  4.320 

 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 = 0.745 (BCF = 5.558)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.807E+011  hours   (1.17E+010 days)
    Half-Life from Model Lake : 3.062E+012  hours   (1.276E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.22e-006       8.75         1000       
   Water     26.7            4.32e+003    1000       
   Soil      73.2            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement