ChemSpider 2D Image | 5-(2-fluoroethyl)-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene | C17H16FN

5-(2-fluoroethyl)-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene

  • Molecular FormulaC17H16FN
  • Average mass253.314 Da
  • Monoisotopic mass253.126678 Da
  • ChemSpider ID14668684

More details:






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

1-(2-Fluorethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen [German] [ACD/IUPAC Name]
1-(2-Fluoroethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene [ACD/IUPAC Name]
1-(2-Fluoroéthyl)-16-azatétracyclo[7.6.1.02,7.010,15]hexadéca-2,4,6,10,12,14-hexaène [French] [ACD/IUPAC Name]
5-(2-fluoroethyl)-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
5H-Dibenzo[a,d]cyclohepten-5,10-imine, 5-(2-fluoroethyl)-10,11-dihydro- [ACD/Index Name]
1-(2-fluoroethyl)-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10(15),11,13-hexaene
5-[2-(18f)fluoroethyl]-10,11-dihydro-5h-5,10-epiminodibenzo[a,d][7]annulene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 354.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.2±26.5 °C
Index of Refraction: 1.598
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 22.00
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 109.79
ACD/KOC (pH 7.4): 827.40
Polar Surface Area: 12 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 216.4±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-006  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  207.3
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6515
   Biowin2 (Non-Linear Model)     :   0.3487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1759
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1210
 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):  0.0128 Pa (9.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.000329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00839 
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.0256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5223 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.219E+005
      Log Koc:  5.346 

 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 = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+004  hours   (572.7 days)
    Half-Life from Model Lake : 1.501E+005  hours   (6254 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.189           7.66         1000       
   Water     15.4            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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