ChemSpider 2D Image | 6-(2,4-Dichlorophenyl)-1,2,4-triazine-3,5-diamine | C9H7Cl2N5

6-(2,4-Dichlorophenyl)-1,2,4-triazine-3,5-diamine

  • Molecular FormulaC9H7Cl2N5
  • Average mass256.091 Da
  • Monoisotopic mass255.007858 Da
  • ChemSpider ID13525947

More details:

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

1,2,4-Triazine-3,5-diamine, 6-(2,4-dichlorophenyl)- [ACD/Index Name]
38943-76-9 [RN]
6-(2,4-Dichlorophenyl)-1,2,4-triazine-3,5-diamine [ACD/IUPAC Name]
6-(2,4-Dichlorophényl)-1,2,4-triazine-3,5-diamine [French] [ACD/IUPAC Name]
6-(2,4-Dichlorphenyl)-1,2,4-triazin-3,5-diamin [German] [ACD/IUPAC Name]
[3-amino-6-(2,4-dichlorophenyl)-1,2,4-triazin-5-yl]amine
3,5-diamino-6-(2,4-dichlorophenyl)-1,2,4-triazine
3-Dechloro-4-chloro Lamotrigine
6-(2,4-Dichloro-phenyl)-[1,2,4]triazine-3,5-diamine
MFCD18382243

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

54495O0IDA [DBID]
UNII:54495O0IDA [DBID]
UNII-54495O0IDA [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 495.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.6±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.05
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 4.61
    ACD/KOC (pH 5.5): 88.31
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.07
    ACD/KOC (pH 7.4): 154.72
    Polar Surface Area: 91 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 79.6±3.0 dyne/cm
    Molar Volume: 162.9±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-009  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  3127
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2067
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9501  (months      )
   Biowin4 (Primary Survey Model) :   2.9308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3281
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8104
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.00264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.3930 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1325
      Log Koc:  3.122 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.221E+007  hours   (1.759E+006 days)
    Half-Life from Model Lake : 4.604E+008  hours   (1.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       0.000764        1.33         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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