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Search term: MF = 'C_{7}H_{6}ClNO_{4}S'
ChemSpider 2D Image | 4-Methyl-3-nitrobenzenesulfonyl chloride | C7H6ClNO4S

4-Methyl-3-nitrobenzenesulfonyl chloride

  • Molecular FormulaC7H6ClNO4S
  • Average mass235.645 Da
  • Monoisotopic mass234.970612 Da
  • ChemSpider ID487382

More details:

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

4-Methyl-3-nitrobenzene-1-sulfonyl chloride
4-Methyl-3-nitrobenzenesulfonyl chloride [ACD/IUPAC Name]
4-Methyl-3-nitro-benzenesulfonyl chloride
4-Methyl-3-nitrobenzolsulfonylchlorid [German] [ACD/IUPAC Name]
616-83-1 [RN]
Benzenesulfonyl chloride, 4-methyl-3-nitro- [ACD/Index Name]
Chlorure de 4-méthyl-3-nitrobenzènesulfonyle [French] [ACD/IUPAC Name]
[616-83-1] [RN]
2-(tert-butoxycarbonyl)cyclohexanecarboxylic acid;CYCLOHEXANE-1,2-DICARBOXYLIC ACID MONO-TERT-BUTYL ESTER
2-Nitrotoluene-4-sulfonyl chloride
More...

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

MFCD00129811 [DBID]
632864_ALDRICH [DBID]
A1991/0083713 [DBID]
CCRIS 4693 [DBID]
MFCD03043651 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      36 °C TCI N0704
      33-36 °C Alfa Aesar
      30-34 °C Manchester Organics A10308
      33-36 °C Alfa Aesar A19931

    • Experimental Boiling Point:

      152-154 deg C / 1 mm (410.0833-413.1898 °C / 760 mmHg) Alfa Aesar
      152-154 deg C / 1 mmHg (410.0833-413.1898 °C / 760 mmHg) Manchester Organics A10308
      152-154 °C / 1 mm (410.0833-413.1898 °C / 760 mmHg) Alfa Aesar A19931
      152-154 °C / 1.25 mm (401.6812-404.7515 °C / 760 mmHg) Oakwood [013170]
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar A19931
      34 Alfa Aesar A19931
      8 Alfa Aesar A19931
      Danger Alfa Aesar A19931
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A19931
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A19931
      H314 Alfa Aesar A19931
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A19931
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 341.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 160.3±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 51.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.87
ACD/KOC (pH 5.5): 529.80
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.87
ACD/KOC (pH 7.4): 529.80
Polar Surface Area: 88 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 154.2±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00011 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):  17.35
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4213.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3850
   Biowin2 (Non-Linear Model)     :   0.0937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0360
 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):  0.0147 Pa (0.00011 mm Hg)
  Log Koa (Koawin est  ): 9.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000205 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00733 
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.4
      Log Koc:  2.452 

 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 = 1.846 (BCF = 70.12)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+004  hours   (980.4 days)
    Half-Life from Model Lake : 2.568E+005  hours   (1.07E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.252           944          1000       
   Water     12.5            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.58            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


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