p-Toluenesulfonyl isocyanate C8H7NO3S structure Flashcard

Molecular FormulaC8H7NO3S
Average mass197.211 Da
Density1.3±0.1 g/cm3
Boiling Point288.8±9.0 °C at 760 mmHg
Flash Point128.5±18.7 °C
Molar Refractivity50.3±0.5 cm3
Polarizability20.0±0.5 10-24cm3
Surface Tension48.7±7.0 dyne/cm
Molar Volume154.2±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      5 °C Alfa Aesar
      5 °C Jean-Claude Bradley Open Melting Point Dataset 8326
      5 °C Alfa Aesar A17492
      1.295 °C LabNetwork LN00163676
    • Experimental Boiling Point:

      144 deg C / 10 mm (311.7072 °C / 760 mmHg)
      Alfa Aesar
      144 °C / 10 mm (311.7072 °C / 760 mmHg)
      Alfa Aesar A17492
      144 °C / 10 mmHg (311.7072 °C / 760 mmHg)
      SynQuest 75852, 8749-1-01
      144 C / 10 mmHg (311.7072 °C / 760 mmHg)
      (Literature) LabNetwork LN00163676
    • Experimental LogP:

      2.436 Vitas-M STL146441
    • Experimental Flash Point:

      145 °C Alfa Aesar
      145 °C Alfa Aesar
      145 °F (62.7778 °C)
      Alfa Aesar A17492
      145 °C SynQuest 75852, 8749-1-01
      145 °C LabNetwork LN00163676
    • Experimental Gravity:

      25 g/mL SynQuest 8749-1-01
      1.295 g/mL Alfa Aesar A17492
      1.29 g/mL SynQuest 8749-1-01
      1.297-1.299 g/l Fluorochem 494399
    • Experimental Refraction Index:

      1.535 Alfa Aesar A17492
      1.53 SynQuest 75852, 8749-1-01
  • Miscellaneous
    • Safety:

      14-36/37/38-42 Alfa Aesar A17492
      26-28-30 Alfa Aesar A17492
      6.1 Alfa Aesar A17492
      Danger Alfa Aesar A17492
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A17492
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A17492
      H334-H335-H315-H319-EUH014 Alfa Aesar A17492
      Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 8749-1-01
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A17492
      R14,R36/37/38,R42 SynQuest 75852, 8749-1-01
      S24,S23,S24/25,S26,S28,S36/37/39,S42,S45 SynQuest 75852, 8749-1-01

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

Density: 1.3±0.1 g/cm3
Boiling Point: 288.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 128.5±18.7 °C
Index of Refraction: 1.566
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.95
ACD/KOC (pH 5.5): 387.12
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.95
ACD/KOC (pH 7.4): 387.12
Polar Surface Area: 72 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 154.2±7.0 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) = 2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 323.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 104.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.44E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000559 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): 451.7
 log Kow used: 2.34 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 39.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.69E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.423E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.34 (KowWin est)
 Log Kaw used: -2.633 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.973
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7083
 Biowin2 (Non-Linear Model) : 0.6868
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6885 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4947 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1998
 Biowin6 (MITI Non-Linear Model): 0.0847
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0826
 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): 0.0745 Pa (0.000559 mm Hg)
 Log Koa (Koawin est ): 4.973
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.03E-005 
 Octanol/air (Koa) model: 2.31E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00145 
 Mackay model : 0.00321 
 Octanol/air (Koa) model: 1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2243 E-12 cm3/molecule-sec
 Half-Life = 8.737 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 104.839 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 882.1
 Log Koc: 2.946 

 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 = 1.104 (BCF = 12.7)
 log Kow used: 2.34 (estimated)

 Volatilization from Water:
 Henry LC: 5.69E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 15.88 hours
 Half-Life from Model Lake : 291 hours (12.13 days)

 Removal In Wastewater Treatment:
 Total removal: 5.57 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.56 percent
 Total to Air: 2.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.5 210 1000 
 Water 23.2 900 1000 
 Soil 72.1 1.8e+003 1000 
 Sediment 0.145 8.1e+003 0 
 Persistence Time: 776 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member