ChemSpider 2D Image | Cyanuric chloride | C3Cl3N3

Cyanuric chloride

  • Molecular FormulaC3Cl3N3
  • Average mass184.411 Da
  • Monoisotopic mass182.915787 Da
  • ChemSpider ID7666

More details:



Featured data source



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

1,3,5-Triazine, 2,4,6-trichloro- [ACD/Index Name]
2,4,6-Trichlor-1,3,5-triazin [Czech] [ACD/IUPAC Name]
2,4,6-Trichlor-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4,6-Trichloro-1,3,5-triazine [ACD/IUPAC Name]
2,4,6-Trichloro-1,3,5-triazine [French] [ACD/IUPAC Name]
chlorotriazine
Cyanuric chloride [Wiki]
trichloro-1,3,5-triazine
trichloro-s-triazine
[108-77-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28620_FLUKA [DBID]
AI3-17788 [DBID]
BRN 0124246 [DBID]
C95501_ALDRICH [DBID]
HSDB 2905 [DBID]
NCGC00090920-01 [DBID]
nchembio833-comp11 [DBID]
NSC 3512 [DBID]
NSC3512 [DBID]
UN2670 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 190.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 214.4±8.8 °C
Index of Refraction: 1.586
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.76
ACD/KOC (pH 5.5): 106.33
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.76
ACD/KOC (pH 7.4): 106.33
Polar Surface Area: 39 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 105.0±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0236  (Modified Grain method)
    MP  (exp database):  154 deg C
    BP  (exp database):  192 deg C
    Subcooled liquid VP: 0.489 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):  1735
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.301E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -4.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1220
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9260  (months      )
   Biowin4 (Primary Survey Model) :   3.0281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4490
 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):  65.2 Pa (0.489 mm Hg)
  Log Koa (Koawin est  ): 6.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.6E-008 
       Octanol/air (Koa) model:  6.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-006 
       Mackay model           :  3.68E-006 
       Octanol/air (Koa) model:  5.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0037 E-12 cm3/molecule-sec
      Half-Life =  2864.910 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.4
      Log Koc:  2.095 

 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 = 0.314 (BCF = 2.062)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1621  hours   (67.53 days)
    Half-Life from Model Lake : 1.779E+004  hours   (741.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            6.88e+004    1000       
   Water     33.6            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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