nosyl chloride C6H4ClNO4S structure

Flashcard maker : Marie Florence

Molecular Formula C6H4ClNO4S
Average mass 221.618 Da
Density 1.6±0.1 g/cm3
Boiling Point 349.7±25.0 °C at 760 mmHg
Flash Point 165.3±23.2 °C
Molar Refractivity 46.4±0.4 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 57.2±3.0 dyne/cm
Molar Volume 137.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      75-80 °C SynQuest
      79 °C TCI N0144
      76-80 °C Alfa Aesar
      75-78 °C Merck Millipore 3570, 820885
      78 °C Jean-Claude Bradley Open Melting Point Dataset 5469
      76-80 °C Matrix Scientific
      76-80 °C Alfa Aesar A18512
      76-80 °C Matrix Scientific 072977
      75-80 °C SynQuest 64484, 8662-5-X8
      76-80 °C Oakwood
      [044651]
      68 °C Biosynth W-100064
      76-80 °C LabNetwork LN00168948
    • Experimental Boiling Point:

      143-144 deg C / 1.5 mm (381.1209-382.6422 °C / 760 mmHg)
      Alfa Aesar
      143-144 °C / 1.5 mm (381.1209-382.6422 °C / 760 mmHg)
      Alfa Aesar A18512
      143-144 °C / 1.5 mmHg (381.1209-382.6422 °C / 760 mmHg)
      SynQuest 64484, 8662-5-X8
      143-144 °C / 1.5 mm (381.1209-382.6422 °C / 760 mmHg)
      Oakwood
      [044651]
      349 °C Biosynth W-100064
      143-144 °C / 1.5 mm (381.1209-382.6422 °C / 760 mmHg)
      LabNetwork LN00168948
    • Experimental LogP:

      2.187 Vitas-M STK538935
    • Experimental Flash Point:

      165 °C Biosynth W-100064
      165.3 °C LabNetwork LN00168948
    • Experimental Gravity:

      165 g/mL Biosynth W-100064
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      79 °C TCI
      79 °C TCI N0144
  • Miscellaneous
    • Appearance:

      Yellow Crystalline Powder Novochemy
      [NC-30048]
      Yellow powder Novochemy
      [NC-30048]
    • Safety:

      20/21/22 Novochemy
      [NC-30048]
      20/21/36/37/39 Novochemy
      [NC-30048]
      26-36/37/39-45-61 Alfa Aesar A18512
      34-52/53 Alfa Aesar A18512
      8 Alfa Aesar A18512
      C Abblis Chemicals AB1009818
      Corrosive/Moisture Sensitive/Store under Argon SynQuest 64484, 8662-5-X8
      Danger Alfa Aesar A18512
      Danger Biosynth W-100064
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A18512
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A18512
      GHS05 Biosynth W-100064
      GHS07; GHS09 Novochemy
      [NC-30048]
      H314 Biosynth W-100064
      H314-H412 Alfa Aesar A18512
      H332; H403 Novochemy
      [NC-30048]
      IRRITANT Matrix Scientific 072977
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A18512
      P280; P305+P351+P338; P310 Biosynth W-100064
      P309+P311; P211; P242 Novochemy
      [NC-30048]
      R52/53 Novochemy
      [NC-30048]
      Warning Novochemy
      [NC-30048]
  • Gas Chromatography
    • Retention Index (Kovats):

      1773 (estimated with error: 89) NIST Spectra mainlib_233458, replib_134357

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 349.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.3±23.2 °C
Index of Refraction: 1.588
Molar Refractivity: 46.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.30
ACD/KOC (pH 5.5): 300.26
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.30
ACD/KOC (pH 7.4): 300.26
Polar Surface Area: 88 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 137.9±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 126.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.04E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000208 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): 60.54
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13283 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 : 3.46E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.826E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -5.849 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.609
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3370
 Biowin2 (Non-Linear Model) : 0.0662
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5398 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4196 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1019
 Biowin6 (MITI Non-Linear Model): 0.0030
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2403
 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): 0.0277 Pa (0.000208 mm Hg)
 Log Koa (Koawin est ): 8.609
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000108 
 Octanol/air (Koa) model: 9.98E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00389 
 Mackay model : 0.00858 
 Octanol/air (Koa) model: 0.00792 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0521 E-12 cm3/molecule-sec
 Half-Life = 205.296 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 171.4
 Log Koc: 2.234 

 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 = 1.424 (BCF = 26.57)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.519E+004 hours (1050 days)
 Half-Life from Model Lake : 2.75E+005 hours (1.146E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.10 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.99 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 0.246 4.93e+003 1000 
 Water 14.5 900 1000 
 Soil 85 1.8e+003 1000 
 Sediment 0.198 8.1e+003 0 
 Persistence Time: 1.64e+003 hr




 

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