ChemSpider 2D Image | Torsemide | C16H20N4O3S


  • Molecular FormulaC16H20N4O3S
  • Average mass348.420 Da
  • Monoisotopic mass348.125610 Da
  • ChemSpider ID38123

More details:

Featured data source

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

3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]- [ACD/Index Name]
56211-40-6 [RN]
Demadex [Trade name]
N-(Isopropylcarbamoyl)-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide [ACD/IUPAC Name]
N-(Isopropylcarbamoyl)-4-[(3-méthylphényl)amino]-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-(Isopropylcarbamoyl)-4-[(3-methylphenyl)amino]-3-pyridinsulfonamid [German] [ACD/IUPAC Name]

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

AC 4464 [DBID]
AC-4464 [DBID]
BM 02015 [DBID]
BM-02015 [DBID]
BRN 0498515 [DBID]
D00382 [DBID]
GJ-1090 [DBID]
JDL 464 [DBID]
JDL-464 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 64.69
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 18.06
Polar Surface Area: 109 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 271.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
    Subcooled liquid VP: 5.58E-009 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):  136.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2480
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0052  (months      )
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4665
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1654
 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):  7.44E-007 Pa (5.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4246 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7861
      Log Koc:  3.895 

 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 = 0.802 (BCF = 6.344)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+013  hours   (9.35E+011 days)
    Half-Life from Model Lake : 2.448E+014  hours   (1.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       8.53e-008       1.22         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr


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