ChemSpider 2D Image | 4-Chloro-N-methoxy-N-methyl-3-nitrobenzenesulfonamide | C8H9ClN2O5S

4-Chloro-N-methoxy-N-methyl-3-nitrobenzenesulfonamide

  • Molecular FormulaC8H9ClN2O5S
  • Average mass280.685 Da
  • Monoisotopic mass279.992065 Da
  • ChemSpider ID2046827

More details:

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

4-Chlor-N-methoxy-N-methyl-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
4-Chloro-N-methoxy-N-methyl-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-Chloro-N-méthoxy-N-méthyl-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4-chloro-N-methoxy-N-methyl-3-nitro- [ACD/Index Name]
4-chloro-N-methoxy-N-methyl-3-nitrobenzene-1-sulfonamide
860612-00-6 [RN]
MFCD04124194 [MDL number]

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

ZINC04037162 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 386.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.4±30.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 61.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.99
    ACD/KOC (pH 5.5): 193.56
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.99
    ACD/KOC (pH 7.4): 193.56
    Polar Surface Area: 101 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 185.1±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  209.3
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -7.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1265
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2027  (months      )
   Biowin4 (Primary Survey Model) :   3.1691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2788
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3259 E-12 cm3/molecule-sec
      Half-Life =     8.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1306
      Log Koc:  3.116 

 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 = 0.643 (BCF = 4.4)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+005  hours   (2.349E+004 days)
    Half-Life from Model Lake :  6.15E+006  hours   (2.562E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0152          194          1000       
   Water     29.2            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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