Found 489 results

Search term: MF = 'C_{21}H_{15}N_{5}O_{2}'
ChemSpider 2D Image | 8-Methyl-3-[(E)-(2-quinolinylmethylene)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione | C21H15N5O2

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

  • Molecular FormulaC21H15N5O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272287

  • 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, 8-methyl-3-[[(1E)-2-quinolinylmethylene]amino]- [ACD/Index Name]
3-[(E)-(2-Chinolinylmethylen)amino]-8-methyl-1H-pyrimido[5,4-b]indol-2,4(3H,5H)-dion [German] [ACD/IUPAC Name]
8-Méthyl-3-[(E)-(2-quinoléinylméthylène)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [French] [ACD/IUPAC Name]
8-Methyl-3-[(E)-(2-quinolinylmethylene)amino]-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione [ACD/IUPAC Name]
8-Methyl-3-{[(E)-quinolin-2-ylmethylene]amino}-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
372493-73-7 [RN]
8-METHYL-3-[(E)-QUINOLIN-2-YLMETHYLIDENEAMINO]-1,5-DIHYDROPYRIMIDO[5,4-B]INDOLE-2,4-DIONE
8-methyl-3-{[(E)-quinolin-2-ylmethylidene]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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-016  (Modified Grain method)
    Subcooled liquid VP: 7.72E-013 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):  0.5234
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.188E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -16.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.1598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2463  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2811
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3615
 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):  1.03E-010 Pa (7.72E-013 mm Hg)
  Log Koa (Koawin est  ): 20.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+004 
       Octanol/air (Koa) model:  4.79E+007 
   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 = 203.0760 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  5.384E+005
      Log Koc:  5.731 

 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 = 1.866 (BCF = 73.39)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+015  hours   (1.749E+014 days)
    Half-Life from Model Lake :  4.58E+016  hours   (1.909E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       5.05e-006       1.26         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement