ChemSpider 2D Image | 3-[(E)-(4-Chlorobenzylidene)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione | C17H11ClN4O2

3-[(E)-(4-Chlorobenzylidene)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione

  • Molecular FormulaC17H11ClN4O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272401

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrimido[5,4-b]indole-2,4(3H,5H)-dione, 3-[[(1E)-(4-chlorophenyl)methylene]amino]- [ACD/Index Name]
3-[(E)-(4-Chlorbenzyliden)amino]-1H-pyrimido[5,4-b]indol-2,4(3H,5H)-dion [German] [ACD/IUPAC Name]
3-[(E)-(4-Chlorobenzylidene)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [ACD/IUPAC Name]
3-[(E)-(4-Chlorobenzylidène)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [French] [ACD/IUPAC Name]
3-{[(E)-(4-Chlorophenyl)methylene]amino}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
173070-19-4 [RN]
2-[(4-Chloro-benzylidene)-amino]-4,9-dihydro-2,4,9-triaza-fluorene-1,3-dione
3-[(E)-(4-chlorophenyl)methylideneamino]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
3-{[(E)-(4-chlorophenyl)methylidene]amino}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione

    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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  11.45
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4039
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2440  (months      )
   Biowin4 (Primary Survey Model) :   3.1937  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2335
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  6.91E-009 Pa (5.18E-011 mm Hg)
  Log Koa (Koawin est  ): 16.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  434 
       Octanol/air (Koa) model:  8.11E+003 
   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 = 204.5906 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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    :  4.849E+004
      Log Koc:  4.686 

 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 = 1.825 (BCF = 66.88)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.643E+011  hours   (3.184E+010 days)
    Half-Life from Model Lake : 8.337E+012  hours   (3.474E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.000212        1.25         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.481           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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