ChemSpider 2D Image | N-Ethyl-4-(1-piperazinyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine | C11H17F3N6O

N-Ethyl-4-(1-piperazinyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

  • Molecular FormulaC11H17F3N6O
  • Average mass306.288 Da
  • Monoisotopic mass306.141602 Da
  • ChemSpider ID3237975

More details:

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

1,3,5-Triazin-2-amine, N-ethyl-4-(1-piperazinyl)-6-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
N-Ethyl-4-(1-piperazinyl)-6-(2,2,2-trifluorethoxy)-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
N-Ethyl-4-(1-piperazinyl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine [ACD/IUPAC Name]
N-Éthyl-4-(1-pipérazinyl)-6-(2,2,2-trifluoroéthoxy)-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
Ethyl-[4-piperazin-1-yl-6-(2,2,2-trifluoro-ethoxy)-[1,3,5]triazin-2-yl]-amine
N-ethyl-4-(piperazin-1-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.1±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.25
Polar Surface Area: 75 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 230.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 3.61E-005 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):  275.4
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  903.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.576E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -8.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0624
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7472
 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):  0.00481 Pa (3.61E-005 mm Hg)
  Log Koa (Koawin est  ): 11.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000623 
       Octanol/air (Koa) model:  0.135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3424 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1364
      Log Koc:  3.135 

 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 = 1.343 (BCF = 22.01)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.959E+007  hours   (8.163E+005 days)
    Half-Life from Model Lake : 2.137E+008  hours   (8.905E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000109        4.9          1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.217           3.89e+004    0          
     Persistence Time: 6.68e+003 hr

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