ChemSpider 2D Image | 7-(3,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C23H22FNO4

7-(3,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC23H22FNO4
  • Average mass395.423 Da
  • Monoisotopic mass395.153290 Da
  • ChemSpider ID4986045

More details:

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

2,5(1H,3H)-Quinolinedione, 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro- [ACD/Index Name]
7-(3,4-Diméthoxyphényl)-4-(4-fluorophényl)-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
7-(3,4-Dimethoxyphenyl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
7-(3,4-Dimethoxyphenyl)-4-(4-fluorphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
7-(3,4-Dimethoxy-phenyl)-4-(4-fluoro-phenyl)-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
MFCD06759618

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

BAS 14393385 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 105.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.36
ACD/KOC (pH 5.5): 1439.71
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.36
ACD/KOC (pH 7.4): 1439.70
Polar Surface Area: 65 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 303.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-012  (Modified Grain method)
    Subcooled liquid VP: 6.21E-010 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):  5.208
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3394
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1176
 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):  8.28E-008 Pa (6.21E-010 mm Hg)
  Log Koa (Koawin est  ): 17.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.2 
       Octanol/air (Koa) model:  3.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.3732 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.962 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.938E+004
      Log Koc:  4.595 

 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 = 1.822 (BCF = 66.44)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+012  hours   (1.58E+011 days)
    Half-Life from Model Lake : 4.137E+013  hours   (1.724E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.35e-006       1.27         1000       
   Water     5.46            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 7.19e+003 hr

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