ChemSpider 2D Image | 1-[5-(Trifluoromethyl)-2-pyridinyl]azepane | C12H15F3N2

1-[5-(Trifluoromethyl)-2-pyridinyl]azepane

  • Molecular FormulaC12H15F3N2
  • Average mass244.256 Da
  • Monoisotopic mass244.118729 Da
  • ChemSpider ID724470

More details:

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

1-[5-(Trifluormethyl)-2-pyridinyl]azepan [German] [ACD/IUPAC Name]
1-[5-(Trifluoromethyl)-2-pyridinyl]azepane [ACD/IUPAC Name]
1-[5-(Trifluorométhyl)-2-pyridinyl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[5-(trifluoromethyl)-2-pyridinyl]- [ACD/Index Name]
1-[5-(trifluoromethyl)pyridin-2-yl]azepane
342781-14-0 [RN]
AC1LGZ89
AGN-PC-0JWODN
HMS1584M17
MCULE-4028895607
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37385002 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 320.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 147.8±27.9 °C
    Index of Refraction: 1.482
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 52.71
    ACD/KOC (pH 5.5): 351.60
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 313.15
    ACD/KOC (pH 7.4): 2088.79
    Polar Surface Area: 16 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 206.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00229  (Modified Grain method)
    Subcooled liquid VP: 0.00648 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):  4.117
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1735.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0623
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 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):  0.864 Pa (0.00648 mm Hg)
  Log Koa (Koawin est  ): 8.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  0.000124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000125 
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.00986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6101 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7759
      Log Koc:  3.890 

 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 = 2.718 (BCF = 522.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      689.6  hours   (28.73 days)
    Half-Life from Model Lake :       7654  hours   (318.9 days)

 Removal In Wastewater Treatment:
    Total removal:              52.86  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.33  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0698          7.87         1000       
   Water     5.77            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  7.59            3.89e+004    0          
     Persistence Time: 4.82e+003 hr

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