ChemSpider 2D Image | 3-[(E)-(2,4-Dichlorobenzylidene)amino]-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C18H12Cl2N4O

3-[(E)-(2,4-Dichlorobenzylidene)amino]-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC18H12Cl2N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272083

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(2,4-Dichlorbenzyliden)amino]-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
3-[(E)-(2,4-Dichlorobenzylidene)amino]-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
3-[(E)-(2,4-Dichlorobenzylidène)amino]-8-méthyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
3-{[(E)-(2,4-Dichlorophenyl)methylene]amino}-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
4H-Pyrimido[5,4-b]indol-4-one, 3-[[(1E)-(2,4-dichlorophenyl)methylene]amino]-3,5-dihydro-8-methyl- [ACD/Index Name]
3-[(2,4-DICHLOROPHENYL)METHYLIDENEAMINO]-8-METHYL-5H-PYRIMIDO[5,4-B]INDOL-4-ONE
3-[(E)-(2,4-dichlorophenyl)methylideneamino]-8-methyl-5H-pyrimido[5,4-b]indol-4-one
3-{[(E)-(2,4-dichlorophenyl)methylidene]amino}-8-methyl-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
371953-99-0 [RN]

    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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-012  (Modified Grain method)
    Subcooled liquid VP: 1.25E-009 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):  2.683
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -12.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2606
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8908  (months      )
   Biowin4 (Primary Survey Model) :   2.9129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2865
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8403
 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):  1.67E-007 Pa (1.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18 
       Octanol/air (Koa) model:  4.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1004 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 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    :  4.932E+005
      Log Koc:  5.693 

 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 = 2.216 (BCF = 164.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+011  hours   (5.98E+009 days)
    Half-Life from Model Lake : 1.566E+012  hours   (6.524E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.15e-005       1.53         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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