ChemSpider 2D Image | 6-Chloro-N,N'-bis(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine | C19H20ClN5

6-Chloro-N,N'-bis(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H20ClN5
  • Average mass353.849 Da
  • Monoisotopic mass353.140717 Da
  • ChemSpider ID1467404

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

1,3,5-Triazine-2,4-diamine, 6-chloro-N2,N4-bis(2,4-dimethylphenyl)- [ACD/Index Name]
374101-00-5 [RN]
6-Chlor-N,N'-bis(2,4-dimethylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N,N'-bis(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N,N'-bis(2,4-diméthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-Chloro-N2,N4-bis(2,4-dimethylphenyl)-1,3,5-triazine-2,4-diamine
(2,4-dimethylphenyl){6-[(2,4-dimethylphenyl)amino]-4-chloro(1,3,5-triazin-2-yl )}amine
(2,4-dimethylphenyl){6-[(2,4-dimethylphenyl)amino]-4-chloro(1,3,5-triazin-2-yl)}amine
1,3,5-triazine-2,4-diamine, 6-chloro-N,N'-bis(2,4-dimethylphenyl)
1,3,5-TRIAZINE-2,4-DIAMINE, 6-CHLORO-N,N'-BIS(2,4-DIMETHYLPHENYL)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02283953 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6949.40
ACD/KOC (pH 5.5): 19553.86
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6973.06
ACD/KOC (pH 7.4): 19620.40
Polar Surface Area: 63 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 278.2±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 8.97E-008 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):  0.01847
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3954  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6235  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2597
 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):  1.2E-005 Pa (8.97E-008 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  92.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.647E+005
      Log Koc:  5.423 

 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 = 3.941 (BCF = 8730)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.153E+006  hours   (2.564E+005 days)
    Half-Life from Model Lake : 6.712E+007  hours   (2.797E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.00172         1.28         1000       
   Water     0.909           4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  47              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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