ChemSpider 2D Image | Trichloroisocyanuric acid | C3Cl3N3O3

Trichloroisocyanuric acid

  • Molecular FormulaC3Cl3N3O3
  • Average mass232.409 Da
  • Monoisotopic mass230.900528 Da
  • ChemSpider ID6643

More details:



Featured data source



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

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro- [ACD/Index Name]
1,3,5-Trichlor-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1,3,5-Trichloro-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
N,N',N''-Trichloroisocyanuric acid
Trichloroisocyanuric acid [Wiki]
[58880-19-6]
1,3,5-Triazine, 2,4,6(1H,3H,5H)-trione, 1,3,5-trichloro-
1,3,5-trichloro-1,3,5-triazaperhydroine-2,4,6-trione
1,3,5-trichloro-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
More...

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

GNSC-405124 [DBID]
176125_ALDRICH [DBID]
91220_FLUKA [DBID]
ACL 85 [DBID]
ACL 90 [DBID]
AI3-17193 [DBID]
AIDS130340 [DBID]
AIDS-130340 [DBID]
BRN 0202022 [DBID]
Caswell No. 876B [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline needles with a characteristic odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Hygroscopic. Contact with combustible material may lead tofire. Incompatible with acids, reducing agents, water, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 406 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      5.1 Alfa Aesar B23906
      8-22-31-36/37-50/53 Alfa Aesar B23906
      8-26-41-60-61 Alfa Aesar B23906
      Danger Alfa Aesar B23906
      DANGER: OXIDIZER, burns skin and eyes Alfa Aesar B23906
      GHS07 Biosynth Q-201864
      H272-H400-H410-H302-H319-H335-EUH031 Alfa Aesar B23906
      H302; H312; H315; H317; H319; H332; H335 Biosynth Q-201864
      Harmful/Hygroscopic SynQuest 4H18-4-01
      IRRITANT Matrix Scientific 099620
      O,Xn,N Abblis Chemicals AB1001117
      OXIDISER / HARMFUL TO THE ENVIRONMENT / HARMFUL / IRRITANT Alfa Aesar B23906
      P221-P210-P220-P305+P351+P338-P405-P501a Alfa Aesar B23906
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201864
      Safety glasses, gloves. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201864
  • Gas Chromatography

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

Density: 2.2±0.1 g/cm3
Boiling Point: 272.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 118.5±22.6 °C
Index of Refraction: 1.686
Molar Refractivity: 40.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.32
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.32
Polar Surface Area: 61 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 95.7±5.0 dyne/cm
Molar Volume: 106.1±5.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    MP  (exp database):  246.7 dec deg C
    Subcooled liquid VP: 4.12E-006 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):  4610
       log Kow used: 0.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (25 deg C)
        Exper. Ref:  BURAKEVICH,JV (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  738.28 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  BURAKEVICH,JV (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -8.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6369
   Biowin2 (Non-Linear Model)     :   0.4276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.000549 Pa (4.12E-006 mm Hg)
  Log Koa (Koawin est  ): 9.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00546 
       Octanol/air (Koa) model:  0.000845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.0633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0000 E-12 cm3/molecule-sec
      Half-Life =     3.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.36
      Log Koc:  1.684 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+007  hours   (6.008E+005 days)
    Half-Life from Model Lake : 1.573E+008  hours   (6.554E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00239         85.6         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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