ChemSpider 2D Image | 3-((2,4-Dichlorobenzylidene)amino)-2-methylquinazolin-4(3H)-one | C16H11Cl2N3O

3-((2,4-Dichlorobenzylidene)amino)-2-methylquinazolin-4(3H)-one

  • Molecular FormulaC16H11Cl2N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5258990

  • Double-bond stereo - Double-bond stereo

More details:

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

3-((2,4-Dichlorobenzylidene)amino)-2-methylquinazolin-4(3H)-one
3-([(E)-(2,4-Dichlorophenyl)methylidene]amino)-2-methyl-4(3H)-quinazolinone
3-[(2,4-Dichloro-benzylidene)-amino]-2-methyl-3H-quinazolin-4-one
3-[(E)-(2,4-Dichlorbenzyliden)amino]-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[(E)-(2,4-Dichlorobenzylidene)amino]-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[(E)-(2,4-Dichlorobenzylidène)amino]-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[[(1E)-(2,4-dichlorophenyl)methylene]amino]-2-methyl- [ACD/Index Name]
41332-39-2 [RN]
3-[(2,4-DICHLOROPHENYL)METHYLIDENEAMINO]-2-METHYL-QUINAZOLIN-4-ONE
3-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-methylquinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00457765 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  1.569
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -8.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2246
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.0378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2156
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6830
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3873 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.192E+004
      Log Koc:  4.913 

 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 = 2.639 (BCF = 435.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+007  hours   (7.733E+005 days)
    Half-Life from Model Lake : 2.025E+008  hours   (8.436E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00204         13.2         1000       
   Water     8.02            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.44            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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