ChemSpider 2D Image | (4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate | C18H14F3N5O2

(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate

  • Molecular FormulaC18H14F3N5O2
  • Average mass389.331 Da
  • Monoisotopic mass389.109955 Da
  • ChemSpider ID6088471

More details:

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

(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
4-(Trifluorométhyl)benzoate de (4-amino-6-anilino-1,3,5-triazin-2-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(trifluoromethyl)-, [4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]methyl ester [ACD/Index Name]

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

ZINC05701968 [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: 606.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.8±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.06
ACD/KOC (pH 5.5): 2572.61
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 418.58
ACD/KOC (pH 7.4): 2619.67
Polar Surface Area: 103 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 269.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-010  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  0.6229
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1139
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2306
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2740
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 14.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.6351 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.275E+004
      Log Koc:  4.862 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.640E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.891  days   
  Kb Half-Life at pH 7:      48.908  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.368 (BCF = 233.3)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.686E+008  hours   (3.619E+007 days)
    Half-Life from Model Lake : 9.476E+009  hours   (3.948E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       4.95e-005       1.73         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.39            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

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