ChemSpider 2D Image | 4-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine | C17H17F6N5O

4-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine

  • Molecular FormulaC17H17F6N5O
  • Average mass421.340 Da
  • Monoisotopic mass421.133728 Da
  • ChemSpider ID3164043

More details:

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

1,3,5-Triazin-2-amine, N-phenyl-4-(1-piperidinyl)-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]- [ACD/Index Name]
4-[(1,1,1,3,3,3-Hexafluor-2-propanyl)oxy]-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-N-phenyl-6-(1-piperidinyl)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-N-phényl-6-(1-pipéridinyl)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-phenyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine
736939-21-2 [RN]
Phenyl-[4-piperidin-1-yl-6-(2,2,2-trifluoro-1-trifluoromethyl-ethoxy)-[1,3,5]triazin-2-yl]-amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.2±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 997.87
ACD/KOC (pH 5.5): 4515.04
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1305.70
ACD/KOC (pH 7.4): 5907.90
Polar Surface Area: 63 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 297.6±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 4.18E-006 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):  0.002084
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -4.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6634
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3191  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2785
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4417
 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):  0.000557 Pa (4.18E-006 mm Hg)
  Log Koa (Koawin est  ): 11.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.0873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.163 
       Mackay model           :  0.301 
       Octanol/air (Koa) model:  0.875 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.5699 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.806E+005
      Log Koc:  5.448 

 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 = 4.400 (BCF = 2.51e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1489  hours   (62.06 days)
    Half-Life from Model Lake : 1.642E+004  hours   (684.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00656         1.49         1000       
   Water     0.831           4.32e+003    1000       
   Soil      40.3            8.64e+003    1000       
   Sediment  58.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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