ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-2-ethyl-4(3H)-quinazolinone | C16H12Cl2N2O

3-(2,6-Dichlorophenyl)-2-ethyl-4(3H)-quinazolinone

  • Molecular FormulaC16H12Cl2N2O
  • Average mass319.185 Da
  • Monoisotopic mass318.032654 Da
  • ChemSpider ID57005

More details:






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

247-053-8 [EINECS]
25509-07-3 [RN]
3-(2,6-Dichlorophenyl)-2-ethyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-2-éthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(2,6-Dichlorphenyl)-2-ethyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(2,6-dichlorophenyl)-2-ethyl- [ACD/Index Name]
3-(2,6-dichlorophenyl)-2-ethyl-4-quinazolinone
3-(2,6-dichlorophenyl)-2-ethylquinazolin-4(3H)-one
3-(2,6-dichlorophenyl)-2-ethylquinazolin-4-one
3-(2,6-dichlorophenyl)-2-ethyl-quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00001203 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 455.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 85.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.73
ACD/KOC (pH 5.5): 3113.39
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.73
ACD/KOC (pH 7.4): 3113.42
Polar Surface Area: 33 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 235.2±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  0.1683
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4409
   Biowin2 (Non-Linear Model)     :   0.0540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0264  (months      )
   Biowin4 (Primary Survey Model) :   3.2620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2579
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4935 E-12 cm3/molecule-sec
      Half-Life =     3.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8103
      Log Koc:  3.909 

 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 = 3.583 (BCF = 3828)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.747E+005  hours   (2.395E+004 days)
    Half-Life from Model Lake :  6.27E+006  hours   (2.612E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.0183          73.5         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  36.9            1.3e+004     0          
     Persistence Time: 4.34e+003 hr




                    

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