ChemSpider 2D Image | (2E)-4-Bromo-2-(3-fluoro-4-oxo-2,5-cyclohexadien-1-ylidene)-6-hydroxy-1,2-dihydro-8-quinolinecarbonitrile | C16H8BrFN2O2

(2E)-4-Bromo-2-(3-fluoro-4-oxo-2,5-cyclohexadien-1-ylidene)-6-hydroxy-1,2-dihydro-8-quinolinecarbonitrile

  • Molecular FormulaC16H8BrFN2O2
  • Average mass359.149 Da
  • Monoisotopic mass357.975311 Da
  • ChemSpider ID9535286

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-Brom-2-(3-fluor-4-oxo-2,5-cyclohexadien-1-yliden)-6-hydroxy-1,2-dihydro-8-chinolincarbonitril [German] [ACD/IUPAC Name]
(2E)-4-Bromo-2-(3-fluoro-4-oxo-2,5-cyclohexadién-1-ylidène)-6-hydroxy-1,2-dihydro-8-quinoléinecarbonitrile [French] [ACD/IUPAC Name]
(2E)-4-Bromo-2-(3-fluoro-4-oxo-2,5-cyclohexadien-1-ylidene)-6-hydroxy-1,2-dihydro-8-quinolinecarbonitrile [ACD/IUPAC Name]
8-Quinolinecarbonitrile, 4-bromo-2-(3-fluoro-4-oxo-2,5-cyclohexadien-1-ylidene)-1,2-dihydro-6-hydroxy-, (2E)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 459.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 231.6±28.7 °C
Index of Refraction: 1.731
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.40
ACD/KOC (pH 5.5): 381.78
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.32
ACD/KOC (pH 7.4): 367.23
Polar Surface Area: 73 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 202.1±5.0 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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-011  (Modified Grain method)
    Subcooled liquid VP: 6.14E-009 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):  18.23
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.249 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7263
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2088  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1051
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1212
 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):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 16.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  2.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9990 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.605800 E-17 cm3/molecule-sec
      Half-Life =     0.714 Days (at 7E11 mol/cm3)
      Half-Life =     17.128 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2139
      Log Koc:  3.330 

 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 = 1.293 (BCF = 19.65)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+013  hours   (4.533E+011 days)
    Half-Life from Model Lake : 1.187E+014  hours   (4.945E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.65e-007       3.72         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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