ChemSpider 2D Image | Sudexanox | C21H23NO5S

Sudexanox

  • Molecular FormulaC21H23NO5S
  • Average mass401.476 Da
  • Monoisotopic mass401.129700 Da
  • ChemSpider ID62026

More details:






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

58761-87-8 [RN]
5-Hexyl-7-(S-methylsulfonimidoyl)-9-oxo-9H-xanthen-2-carbonsäure [German] [ACD/IUPAC Name]
5-Hexyl-7-(S-methylsulfonimidoyl)-9-oxo-9H-xanthene-2-carboxylic acid [ACD/IUPAC Name]
9H-Xanthene-2-carboxylic acid, 5-hexyl-7-(S-methylsulfonimidoyl)-9-oxo- [ACD/Index Name]
Acide 5-hexyl-7-(S-méthylsulfonimidoyl)-9-oxo-9H-xanthène-2-carboxylique [French] [ACD/IUPAC Name]
Sudexanox [INN]
H6C0F5AD7D
S-(7-Carboxy-4-hexyl-9-oxoxanthen-2-yl)-S-methylsulfoximine
sudexanoxum
Sudexanoxum [Latin]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ru 31122 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 609.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 113 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 301.4±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  0.0002243
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00035162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0351
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3916
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0841
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3823 E-12 cm3/molecule-sec
      Half-Life =     1.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.363 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    :  5663
      Log Koc:  3.753 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  4.05E+006  hours   (1.687E+005 days)
    Half-Life from Model Lake : 4.418E+007  hours   (1.841E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.141           24.7         1000       
   Water     1.94            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 3.46e+003 hr




                    

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