ChemSpider 2D Image | N-[4-(Chloromethyl)phenyl]-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine | C17H15Cl2N5

N-[4-(Chloromethyl)phenyl]-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC17H15Cl2N5
  • Average mass360.241 Da
  • Monoisotopic mass359.070465 Da
  • ChemSpider ID8445348

More details:

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

1,3,5-Triazine-2,4-diamine, N2-[4-(chloromethyl)phenyl]-6-(5-chloro-2-methylphenyl)- [ACD/Index Name]
N-[4-(Chlormethyl)phenyl]-6-(5-chlor-2-methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-[4-(Chloromethyl)phenyl]-6-(5-chloro-2-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-[4-(Chlorométhyl)phényl]-6-(5-chloro-2-méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.2±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 835.07
ACD/KOC (pH 5.5): 4278.08
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 846.63
ACD/KOC (pH 7.4): 4337.32
Polar Surface Area: 77 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 258.6±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-009 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):  0.4765
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.581E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1211
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7192  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5076
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2619
 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):  9.87E-007 Pa (7.4E-009 mm Hg)
  Log Koa (Koawin est  ): 14.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  45.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8135 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+005
      Log Koc:  5.234 

 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 = 2.633 (BCF = 430)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+008  hours   (6.422E+006 days)
    Half-Life from Model Lake : 1.681E+009  hours   (7.006E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00178         2.6          1000       
   Water     3.44            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  9.25            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

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