ChemSpider 2D Image | Dichloroisocyanuric acid | C3HCl2N3O3

Dichloroisocyanuric acid

  • Molecular FormulaC3HCl2N3O3
  • Average mass197.964 Da
  • Monoisotopic mass196.939499 Da
  • ChemSpider ID15857

More details:






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

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3-dichloro- [ACD/Index Name]
1,3-Dichlor-1,3,5-triazinan-2,4,6-trion [German] [ACD/IUPAC Name]
1,3-Dichloro-1,3,5-triazinane-2,4,6-trione [ACD/IUPAC Name]
1,3-Dichloro-1,3,5-triazinane-2,4,6-trione [French] [ACD/IUPAC Name]
1,3-Dichloro-s-triazine-2,4,6-trione
dichlor
Dichloroisocyanuric acid [Wiki]
Dichloro-s-triazinetrione
Troclosene [INN] [Trade name]
[2782-57-2]
More...

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

ACL 70 [DBID]
ACL-59 [DBID]
AI3-25257 [DBID]
Caswell No. 327 [DBID]
CCRIS 4787 [DBID]
CDB 60 [DBID]
EPA Pesticide Chemical Code 081401 [DBID]
HSDB 5897 [DBID]
NSC251767 [DBID]
UN2465 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Oxidant - may ignite combustible material. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1173 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      2-8-22-31-36/37-50/53 Alfa Aesar B23504
      8-26-41-45-60-61 Alfa Aesar B23504
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23504
      DANGER: OXIDIZER, irritates skin and eyes Alfa Aesar B23504
      Safety glasses. Avoid breathing dust. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.660
Molar Refractivity: 35.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 90.2±5.0 dyne/cm
Molar Volume: 95.6±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 2.88E-007 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):  3613
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.5492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1232
   Biowin6 (MITI Non-Linear Model):   0.0396
 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):  3.84E-005 Pa (2.88E-007 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0781 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.738 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.74 

 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): 0.8 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.65
      Log Koc:  1.457 

 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 = 0.286 (BCF = 1.932)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.558E+008  hours   (1.066E+007 days)
    Half-Life from Model Lake : 2.791E+009  hours   (1.163E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000346        85.6         1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr




                    

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