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Search term: MF = 'C_{18}H_{16}F_{3}N_{5}O'
ChemSpider 2D Image | N'-Methyl-N,N-diphenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine | C18H16F3N5O

N'-Methyl-N,N-diphenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC18H16F3N5O
  • Average mass375.348 Da
  • Monoisotopic mass375.130707 Da
  • ChemSpider ID549625

More details:

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

1,3,5-Triazine-2,4-diamine, N4-methyl-N2,N2-diphenyl-6-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
N'-Methyl-N,N-diphenyl-6-(2,2,2-trifluorethoxy)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N'-Methyl-N,N-diphenyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N'-Méthyl-N,N-diphényl-6-(2,2,2-trifluoroéthoxy)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
[6-(methylamino)-4-(2,2,2-trifluoroethoxy)(1,3,5-triazin-2-yl)]diphenylamine
1,3,5-Triazine, 4-diphenylamino-2-methylamino-6-(2,2,2-trifluoroethoxy)-
N-Methyl-N',N'-diphenyl-6-(2,2,2-trifluoro-ethoxy)-[1,3,5]triazine-2,4-diamine

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

A1067/0050042 [DBID]
ZINC01445341 [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: 487.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.7±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.59
ACD/KOC (pH 5.5): 4184.29
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 863.97
ACD/KOC (pH 7.4): 4400.12
Polar Surface Area: 63 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 276.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  0.02744
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035507 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.790E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2070  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6648  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9883
 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):  9.91E-005 Pa (7.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.522 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6693 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.651E+005
      Log Koc:  5.218 

 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 = 3.668 (BCF = 4657)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+004  hours   (2514 days)
    Half-Life from Model Lake : 6.584E+005  hours   (2.743E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00559         1.27         1000       
   Water     1.41            4.32e+003    1000       
   Soil      48              8.64e+003    1000       
   Sediment  50.5            3.89e+004    0          
     Persistence Time: 9.53e+003 hr

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