ChemSpider 2D Image | 2,6-dichloro-N-(3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-quinolinyl)benzamide | C21H18Cl2N4O2

2,6-dichloro-N-(3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-quinolinyl)benzamide

  • Molecular FormulaC21H18Cl2N4O2
  • Average mass429.299 Da
  • Monoisotopic mass428.080688 Da
  • ChemSpider ID13776616

More details:

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

2,6-Dichlor-N-[3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-chinolinyl]benzamid [German] [ACD/IUPAC Name]
2,6-dichloro-N-(3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-quinolinyl)benzamide
2,6-Dichloro-N-[3-méthyl-4-(3-méthyl-2-oxo-1-imidazolidinyl)-8-quinoléinyl]benzamide [French] [ACD/IUPAC Name]
2,6-Dichloro-N-[3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-quinolinyl]benzamide [ACD/IUPAC Name]
Benzamide, 2,6-dichloro-N-[3-methyl-4-(3-methyl-2-oxo-1-imidazolidinyl)-8-quinolinyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.702
Molar Refractivity: 115.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.52
ACD/KOC (pH 5.5): 1947.87
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.00
ACD/KOC (pH 7.4): 1979.18
Polar Surface Area: 66 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 66.5±3.0 dyne/cm
Molar Volume: 297.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-011 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):  0.2414
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -17.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4431
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7082  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0346  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2872
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8957
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 21.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  1.52E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7292 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.651 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    :  3.227E+005
      Log Koc:  5.509 

 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 = 2.835 (BCF = 684)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.877E+015  hours   (3.282E+014 days)
    Half-Life from Model Lake : 8.593E+016  hours   (3.581E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       2.84e-008       3.3          1000       
   Water     3.48            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.57            3.89e+004    0          
     Persistence Time: 8.7e+003 hr

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