ChemSpider 2D Image | N,N-Diethyl-4-methoxy-3-[(methylsulfonyl)amino]benzenesulfonamide | C12H20N2O5S2

N,N-Diethyl-4-methoxy-3-[(methylsulfonyl)amino]benzenesulfonamide

  • Molecular FormulaC12H20N2O5S2
  • Average mass336.428 Da
  • Monoisotopic mass336.081360 Da
  • ChemSpider ID2188662

More details:

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

Benzenesulfonamide, N,N-diethyl-4-methoxy-3-[(methylsulfonyl)amino]- [ACD/Index Name]
N,N-Diethyl-4-methoxy-3-[(methylsulfonyl)amino]benzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-4-méthoxy-3-[(méthylsulfonyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-4-methoxy-3-[(methylsulfonyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
724734-38-7 [RN]
diethyl({4-methoxy-3-[(methylsulfonyl)amino]phenyl}sulfonyl)amine
MFCD03575411
N,N-diethyl-3-(methanesulfonamido)-4-methoxybenzenesulfonamide
N,N-Diethyl-3-methanesulfonylamino-4-methoxy-benzenesulfonamide

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

ZINC03991875 [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: 482.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.7±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 117.80
    ACD/LogD (pH 7.4): 1.02
    ACD/BCF (pH 7.4): 3.02
    ACD/KOC (pH 7.4): 64.58
    Polar Surface Area: 110 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 252.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  573.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1162.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -8.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.6177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4615
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.00267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4863 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.6
      Log Koc:  2.287 

 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 = 0.305 (BCF = 2.02)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.34E+007  hours   (9.748E+005 days)
    Half-Life from Model Lake : 2.552E+008  hours   (1.063E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00371         9.34         1000       
   Water     36.4            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement