ChemSpider 2D Image | N~2~-Benzyl-N~4~-methyl-N~6~-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine | C18H17F3N6O

N2-Benzyl-N4-methyl-N6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

  • Molecular FormulaC18H17F3N6O
  • Average mass390.362 Da
  • Monoisotopic mass390.141602 Da
  • ChemSpider ID1068277

More details:

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

1,3,5-Triazine-2,4,6-triamine, N2-methyl-N4-(phenylmethyl)-N6-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
N2-Benzyl-N4-methyl-N6-[4-(trifluormethoxy)phenyl]-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N2-Benzyl-N4-methyl-N6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N2-Benzyl-N4-méthyl-N6-[4-(trifluorométhoxy)phényl]-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]
{4-(methylamino)-6-[benzylamino](1,3,5-triazin-2-yl)}[4-(trifluoromethoxy)phenyl]amine
442630-11-7 [RN]
4-N-benzyl-6-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
N-Benzyl-N'-methyl-N''-(4-trifluoromethoxy-phenyl)-[1,3,5]triazine-2,4,6-triamine

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

A2668/0113654 [DBID]
ZINC01087843 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 100.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 322.51
    ACD/KOC (pH 5.5): 1993.25
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.61
    ACD/KOC (pH 7.4): 2692.23
    Polar Surface Area: 84 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 275.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  0.0889
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.476E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3904
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7095  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5394
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6252
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 17.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  7.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2267 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+005
      Log Koc:  5.333 

 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 = 3.125 (BCF = 1332)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.121E+010  hours   (2.55E+009 days)
    Half-Life from Model Lake : 6.677E+011  hours   (2.782E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       2.66e-007       1.8          1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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