ChemSpider 2D Image | 8-Bromo-3-{(E)-[4-(dimethylamino)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C19H16BrN5O

8-Bromo-3-{(E)-[4-(dimethylamino)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC19H16BrN5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272128

  • Double-bond stereo - Double-bond stereo

More details:

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

4H-Pyrimido[5,4-b]indol-4-one, 8-bromo-3-[[(1E)-[4-(dimethylamino)phenyl]methylene]amino]-3,5-dihydro- [ACD/Index Name]
8-Brom-3-{(E)-[4-(dimethylamino)benzyliden]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
8-Bromo-3-({(E)-[4-(dimethylamino)phenyl]methylene}amino)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
8-Bromo-3-{(E)-[4-(dimethylamino)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
8-Bromo-3-{(E)-[4-(diméthylamino)benzylidène]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
371959-11-4 [RN]
8-bromo-3-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
8-BROMO-3-[(E)-(4-DIMETHYLAMINOPHENYL)METHYLIDENEAMINO]-5H-PYRIMIDO[5,4-B]INDOL-4-ONE
8-bromo-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5H-pyrimido[5,4-b]indol-4-one

    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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  74.2
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3428.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.072E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4546
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0911  (months      )
   Biowin4 (Primary Survey Model) :   3.0465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4083
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3913
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 14.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  149 
   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 = 294.3648 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.162 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.923400 E-17 cm3/molecule-sec
      Half-Life =     1.241 Days (at 7E11 mol/cm3)
      Half-Life =     29.786 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.363E+004
      Log Koc:  4.640 

 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 = 0.699 (BCF = 5.003)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.442E+011  hours   (1.851E+010 days)
    Half-Life from Model Lake : 4.845E+012  hours   (2.019E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.66e-005       0.847        1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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