Comins’ Reagent C7H3ClF6N2O4S2 structure

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Molecular Formula C7H3ClF6N2O4S2
Average mass 392.683 Da
Density 1.9±0.1 g/cm3
Boiling Point 358.3±52.0 °C at 760 mmHg
Flash Point 170.5±30.7 °C
Molar Refractivity 60.9±0.4 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 50.5±3.0 dyne/cm
Molar Volume 207.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      45-47 °C SynQuest
      45-47 °C Manchester Organics P10676
      46 °C Jean-Claude Bradley Open Melting Point Dataset 1848
      45-47 °C Matrix Scientific
      44-47 °C Alfa Aesar L16929
      45-47 °C Matrix Scientific 021135
      45-47 °C SynQuest 10119, 8H69-7-25
      45-47 °C Oakwood
      45 °C Biosynth W-205618
      45-47 °C LabNetwork LN00003128
    • Experimental Boiling Point:

      78-80 deg C / 0.3 mmHg (332.6495-335.9704 °C / 760 mmHg)
      Manchester Organics P10676
      76 °C / 0.1 mmHg (363.3777 °C / 760 mmHg)
      SynQuest 10119, 8H69-7-25
      358.31 °C Biosynth W-205618
    • Experimental Flash Point:

      170.5 °C Biosynth W-205618
    • Experimental Gravity:

      170.5 g/mL Biosynth W-205618
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar L16929
      36/37/38 Alfa Aesar L16929
      GHS07 Biosynth W-205618
      GHS07; GHS09 Novochemy
      H304; H332; H403 Novochemy
      H315; H319; H335 Biosynth W-205618
      H315-H319-H335 Alfa Aesar L16929
      Harmful/Irritant/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 10119, 8H69-7-25
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P261; P305+P351+P338 Biosynth W-205618
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L16929
      R21/22,R36/37/38 SynQuest 10119, 8H69-7-25
      R22 Novochemy
      S3/7,S6,S22,S24/25,S36/37/39,S45 SynQuest 10119, 8H69-7-25
      Warning Alfa Aesar L16929
      Warning Biosynth W-205618
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L16929

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

Density: 1.9±0.1 g/cm3
Boiling Point: 358.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.5±30.7 °C
Index of Refraction: 1.499
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 424.42
ACD/KOC (pH 5.5): 2645.93
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 424.42
ACD/KOC (pH 7.4): 2645.93
Polar Surface Area: 101 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 207.4±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) = 3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 393.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): 162.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.69E-007 (Modified Grain method)
 Subcooled liquid VP: 1.22E-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): 1.698
 log Kow used: 3.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1599e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.01E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.427E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.87 (KowWin est)
 Log Kaw used: -4.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.655
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.8172
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.8847 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.5483 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3545
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7886
 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): 0.00163 Pa (1.22E-005 mm Hg)
 Log Koa (Koawin est ): 8.655
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00184 
 Octanol/air (Koa) model: 0.000111 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0625 
 Mackay model : 0.129 
 Octanol/air (Koa) model: 0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6879 E-12 cm3/molecule-sec
 Half-Life = 15.548 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1452
 Log Koc: 3.162 

 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 = 2.277 (BCF = 189.1)
 log Kow used: 3.87 (estimated)

 Volatilization from Water:
 Henry LC: 4.01E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2895 hours (120.6 days)
 Half-Life from Model Lake : 3.175E+004 hours (1323 days)

 Removal In Wastewater Treatment:
 Total removal: 24.52 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 24.22 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.279 373 1000 
 Water 5.42 4.32e+003 1000 
 Soil 92.7 8.64e+003 1000 
 Sediment 1.64 3.89e+004 0 
 Persistence Time: 5.85e+003 hr


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