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ChemSpider 2D Image | 2,4,6-Tris(chloromethyl)-1,3,5-triazine | C6H6Cl3N3

2,4,6-Tris(chloromethyl)-1,3,5-triazine

  • Molecular FormulaC6H6Cl3N3
  • Average mass226.491 Da
  • Monoisotopic mass224.962723 Da
  • ChemSpider ID680229

More details:

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

1,3,5-Triazine, 2,4,6-tris(chloromethyl)- [ACD/Index Name]
2,4,6-Tris(chlormethyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2,4,6-Tris(chloromethyl)-1,3,5-triazine [ACD/IUPAC Name]
2,4,6-Tris(chlorométhyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2,4,6-Tris-chloromethyl-[1,3,5]triazine
98142-42-8 [RN]
MFCD00466448

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

BAS 00015844 [DBID]
ZINC00269425 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 392.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 223.5±16.3 °C
    Index of Refraction: 1.568
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.66
    ACD/KOC (pH 5.5): 163.21
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.66
    ACD/KOC (pH 7.4): 163.21
    Polar Surface Area: 39 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 152.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000389 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):  417.4
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2737.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3151
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   3.1616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6919
 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):  0.0519 Pa (0.000389 mm Hg)
  Log Koa (Koawin est  ): 7.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00208 
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1058 E-12 cm3/molecule-sec
      Half-Life =     9.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  897.4
      Log Koc:  2.953 

 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 = 0.677 (BCF = 4.748)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+004  hours   (517.2 days)
    Half-Life from Model Lake : 1.355E+005  hours   (5647 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.39            232          1000       
   Water     20.4            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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