ChemSpider 2D Image | 4-{[4-(Mesitylamino)-1,3,5-triazin-2-yl]amino}benzonitrile | C19H18N6

4-{[4-(Mesitylamino)-1,3,5-triazin-2-yl]amino}benzonitrile

  • Molecular FormulaC19H18N6
  • Average mass330.386 Da
  • Monoisotopic mass330.159302 Da
  • ChemSpider ID426495

More details:






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

4-({4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile
4-{[4-(Mesitylamino)-1,3,5-triazin-2-yl]amino}benzonitril [German] [ACD/IUPAC Name]
4-{[4-(Mesitylamino)-1,3,5-triazin-2-yl]amino}benzonitrile [ACD/IUPAC Name]
4-{[4-(Mésitylamino)-1,3,5-triazin-2-yl]amino}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl]amino]- [ACD/Index Name]
2RT
4-[4-(2,4,6-Trimethyl-phenylamino)-[1,3,5]triazin-2-ylamino]-benzonitrile
R152649

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

AIDS108572 [DBID]
AIDS-108572 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 550.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.6±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.89
ACD/KOC (pH 5.5): 1916.78
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.83
ACD/KOC (pH 7.4): 1923.40
Polar Surface Area: 87 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 260.6±5.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-010  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  0.1194
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6033
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6464  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5811
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.5235 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.985E+004
      Log Koc:  4.777 

 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 = 3.098 (BCF = 1254)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.02E+008  hours   (2.092E+007 days)
    Half-Life from Model Lake : 5.476E+009  hours   (2.282E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0001          3.07         1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr




                    

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