ChemSpider 2D Image | 7-(2-Chlorophenyl)-4-(3-chlorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione | C21H17Cl2NO2

7-(2-Chlorophenyl)-4-(3-chlorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione

  • Molecular FormulaC21H17Cl2NO2
  • Average mass386.271 Da
  • Monoisotopic mass385.063629 Da
  • ChemSpider ID12516486

More details:

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

2,5(1H,3H)-Quinolinedione, 7-(2-chlorophenyl)-4-(3-chlorophenyl)-4,6,7,8-tetrahydro- [ACD/Index Name]
7-(2-Chlorophényl)-4-(3-chlorophényl)-4,6,7,8-tétrahydro-2,5(1H,3H)-quinoléinedione [French] [ACD/IUPAC Name]
7-(2-Chlorophenyl)-4-(3-chlorophenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinolinedione [ACD/IUPAC Name]
7-(2-Chlorphenyl)-4-(3-chlorphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-chinolindion [German] [ACD/IUPAC Name]
4-(3-chlorophenyl)-7-(2-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
7-(2-chlorophenyl)-4-(3-chlorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
7-(2-Chloro-phenyl)-4-(3-chloro-phenyl)-4,6,7,8-tetrahydro-1H,3H-quinoline-2,5-dione
7-(2-chlorophenyl)-4-(3-chlorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
886632-31-1 [RN]
MFCD07613339

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.657
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2569.37
    ACD/KOC (pH 5.5): 9601.73
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2569.36
    ACD/KOC (pH 7.4): 9601.71
    Polar Surface Area: 46 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 277.3±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 9.55E-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):  0.2416
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19275 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]:  9.698E-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)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.0425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2144
 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):  1.27E-007 Pa (9.55E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3546 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.259E+005
      Log Koc:  5.100 

 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 = 3.076 (BCF = 1191)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.187E+008  hours   (4.944E+006 days)
    Half-Life from Model Lake : 1.294E+009  hours   (5.393E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.0125          4.9          1000       
   Water     3.58            4.32e+003    1000       
   Soil      82.5            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 7.58e+003 hr

    Click to predict properties on the Chemicalize site


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