ChemSpider 2D Image | Comins' Reagent | C7H3ClF6N2O4S2

Comins' Reagent

  • Molecular FormulaC7H3ClF6N2O4S2
  • Average mass392.683 Da
  • Monoisotopic mass391.912689 Da
  • ChemSpider ID344376

More details:






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

2-(N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine
2-[N,N-Bis(trifluoromethanesulfonyl)amino]-5-chloropyridine
Comins' Reagent [Wiki]
Methanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]- [ACD/Index Name]
N-(5-Chlor-2-pyridinyl)-1,1,1-trifluor-N-[(trifluormethyl)sulfonyl]methansulfonamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide [ACD/IUPAC Name]
N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluorométhyl)sulfonyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(5-Chloro-2-pyridyl)bis(trifluoromethanesulfonimide)
N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
[145100-51-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

403644_ALDRICH [DBID]
AIDS047966 [DBID]
AIDS-047966 [DBID]
CCRIS 4693 [DBID]
MFCD00191833 [DBID]
NSC683533 [DBID]
ZINC04241021 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-02563]
    • Safety:

      20/21/22 Novochemy [NC-02563]
      20/21/36/37/39 Novochemy [NC-02563]
      26-37 Alfa Aesar L16929
      36/37/38 Alfa Aesar L16929
      AIR SENSITIVE, IRRITANT-HARMFUL, REFRIGERATE Matrix Scientific 021135
      GHS07 Biosynth W-205618
      GHS07; GHS09 Novochemy [NC-02563]
      H304; H332; H403 Novochemy [NC-02563]
      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 [NC-02563]
      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 [NC-02563]
      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 [NC-02563]
      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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