ChemSpider 2D Image | 4-Chloro-N~1~-methyl-N~1~-[(2-methyl-5-oxotetrahydro-2-furanyl)methyl]-1,3-benzenedisulfonamide | C13H17ClN2O6S2

4-Chloro-N1-methyl-N1-[(2-methyl-5-oxotetrahydro-2-furanyl)methyl]-1,3-benzenedisulfonamide

  • Molecular FormulaC13H17ClN2O6S2
  • Average mass396.867 Da
  • Monoisotopic mass396.021667 Da
  • ChemSpider ID167907

More details:

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

1,3-Benzenedisulfonamide, 4-chloro-N1-methyl-N1-[(tetrahydro-2-methyl-5-oxo-2-furanyl)methyl]- [ACD/Index Name]
4-Chlor-N1-methyl-N1-[(2-methyl-5-oxotetrahydro-2-furanyl)methyl]-1,3-benzoldisulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N1-methyl-N1-[(2-methyl-5-oxotetrahydro-2-furanyl)methyl]-1,3-benzenedisulfonamide [ACD/IUPAC Name]
4-Chloro-N1-méthyl-N1-[(2-méthyl-5-oxotétrahydro-2-furanyl)méthyl]-1,3-benzènedisulfonamide [French] [ACD/IUPAC Name]
1,3-Benzenedisulfonamide, 4-chloro-N(1)-methyl-N(1)-((tetrahydro-2-methyl-5-oxo-2-furanyl)methyl)-
14599-36-1 [RN]
5-Oxo-mefruside
Mefruside lactone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 2.23
ACD/KOC (pH 5.5): 61.86
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 2.20
ACD/KOC (pH 7.4): 61.03
Polar Surface Area: 141 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 266.6±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-012  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  56.74
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -10.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3664
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.1853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0633
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3880
 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):  1.09E-007 Pa (8.17E-010 mm Hg)
  Log Koa (Koawin est  ): 11.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.5 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3111 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.022E+009  hours   (1.676E+008 days)
    Half-Life from Model Lake : 4.388E+010  hours   (1.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00547         19.3         1000       
   Water     45.2            1.44e+003    1000       
   Soil      54.7            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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