ChemSpider 2D Image | Trichloromelamine | C3H3Cl3N6

Trichloromelamine

  • Molecular FormulaC3H3Cl3N6
  • Average mass229.455 Da
  • Monoisotopic mass227.948471 Da
  • ChemSpider ID22740

More details:

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

N2,N4,N6-Trichloromelamine
1,3,5-Triazine-2,4,6-triamine, N2,N4,N6-trichloro- [ACD/Index Name]
2,4,6-tris(chloroamino)-1,3,5-triazine
231-648-4 [EINECS]
7673-09-8 [RN]
N,N',N''-Trichlor-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N,N',N''-Trichloro-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N,N',N''-Trichloro-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]
N-[4,6-bis(chloroamino)-1,3,5-triazin-2-yl]chloranamine
Trichloromelamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1RMQ04HD24 [DBID]
08.09.7673 [DBID]
106240_ALDRICH [DBID]
AI3-60131 [DBID]
BRN 0524508 [DBID]
Caswell No. 877 [DBID]
CCRIS 679 [DBID]
EPA Pesticide Chemical Code 077101 [DBID]
NSC 96963 [DBID]
NSC96963 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 415.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±24.0 °C
Index of Refraction: 1.848
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.02
ACD/KOC (pH 5.5): 181.09
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.02
ACD/KOC (pH 7.4): 181.09
Polar Surface Area: 75 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 109.1±3.0 dyne/cm
Molar Volume: 112.1±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000748 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):  6.487e+004
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.295E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6478
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7578
 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):  0.0997 Pa (0.000748 mm Hg)
  Log Koa (Koawin est  ): 6.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  1.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.000149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6596 E-12 cm3/molecule-sec
      Half-Life =    16.216 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150
      Log Koc:  2.176 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.619E+005  hours   (2.758E+004 days)
    Half-Life from Model Lake :  7.22E+006  hours   (3.008E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0188          389          1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 974 hr

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