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Search term: MF = 'C_{22}H_{19}Cl_{2}NO_{3}'

ChemSpider 2D Image | 4-(2,3-Dichlorophenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C22H19Cl2NO3

4-(2,3-Dichlorophenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC22H19Cl2NO3
  • Average mass416.297 Da
  • Monoisotopic mass415.074188 Da
  • ChemSpider ID12515938

More details:






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

2,5(1H,3H)-Quinolinedione, 4-(2,3-dichlorophenyl)-4,6,7,8-tetrahydro-7-(4-methoxyphenyl)- [ACD/Index Name]
4-(2,3-Dichlorophényl)-7-(4-méthoxyphényl)-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
4-(2,3-Dichlorophenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
4-(2,3-Dichlorphenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-(2,3-dichlorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
4-(2,3-Dichloro-phenyl)-7-(4-methoxy-phenyl)-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
4-(2,3-dichlorophenyl)-7-(4-methoxyphenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
c22h19cl2no3
MFCD07613386

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±31.5 °C
Index of Refraction: 1.645
Molar Refractivity: 108.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1686.38
ACD/KOC (pH 5.5): 7103.16
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1686.37
ACD/KOC (pH 7.4): 7103.14
Polar Surface Area: 55 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 299.0±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.1343
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.09775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.2153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0232
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0206
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1069 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.147E+004
      Log Koc:  4.961 

 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 = 3.138 (BCF = 1374)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.542E+008  hours   (1.476E+007 days)
    Half-Life from Model Lake : 3.863E+009  hours   (1.61E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.0132          3.42         1000       
   Water     3.67            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  17.1            3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

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