ChemSpider 2D Image | 4-(3-Bromo-4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-quinolinone | C17H15BrFNO3

4-(3-Bromo-4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-quinolinone

  • Molecular FormulaC17H15BrFNO3
  • Average mass380.208 Da
  • Monoisotopic mass379.021942 Da
  • ChemSpider ID2246131

More details:

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

2(1H)-Quinolinone, 4-(3-bromo-4-fluorophenyl)-3,4-dihydro-6,7-dimethoxy- [ACD/Index Name]
4-(3-Brom-4-fluorphenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
4-(3-Bromo-4-fluorophényl)-6,7-diméthoxy-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(3-Bromo-4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
4-(3-bromo-4-fluorophenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one
4-(3-bromo-4-fluorophenyl)-6,7-dimethoxy-3,4-dihydroquinolin-2(1H)-one

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

ZINC01060281 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.2±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 87.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.95
ACD/KOC (pH 5.5): 2314.01
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.98
ACD/KOC (pH 7.4): 2314.19
Polar Surface Area: 48 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 261.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-010  (Modified Grain method)
    Subcooled liquid VP: 5.51E-008 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):  5.179
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.269E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1748
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5707  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2134
 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):  7.35E-006 Pa (5.51E-008 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.6108 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4102
      Log Koc:  3.613 

 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 = 1.909 (BCF = 81.12)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.898E+009  hours   (1.207E+008 days)
    Half-Life from Model Lake : 3.161E+010  hours   (1.317E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.67e-005       1.67         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

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