ChemSpider 2D Image | (3E)-3-(2,3-Dichlorobenzylidene)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one | C18H12Cl2N2O

(3E)-3-(2,3-Dichlorobenzylidene)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one

  • Molecular FormulaC18H12Cl2N2O
  • Average mass343.207 Da
  • Monoisotopic mass342.032654 Da
  • ChemSpider ID6005026

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-(2,3-Dichlorbenzyliden)-2,3-dihydropyrrolo[1,2-a]chinazolin-5(1H)-on [German] [ACD/IUPAC Name]
(3E)-3-(2,3-Dichlorobenzylidene)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [ACD/IUPAC Name]
(3E)-3-(2,3-Dichlorobenzylidène)-2,3-dihydropyrrolo[1,2-a]quinazolin-5(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]quinazolin-5(1H)-one, 3-[(2,3-dichlorophenyl)methylene]-2,3-dihydro-, (3E)- [ACD/Index Name]
(3E)-3-[(2,3-dichlorophenyl)methylidene]-1,2-dihydropyrrolo[1,2-a]quinazolin-5-one
885191-59-3 [RN]

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

ZINC05451168 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 529.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.3±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1918.55
    ACD/KOC (pH 5.5): 7773.81
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1932.66
    ACD/KOC (pH 7.4): 7830.96
    Polar Surface Area: 33 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 53.2±7.0 dyne/cm
    Molar Volume: 239.7±7.0 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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  0.0529
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2193
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.0219  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9500
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.4476 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.354E+005
      Log Koc:  5.526 

 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 = 3.907 (BCF = 8071)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.495E+006  hours   (2.706E+005 days)
    Half-Life from Model Lake : 7.085E+007  hours   (2.952E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00336         0.721        1000       
   Water     2.68            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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