ChemSpider 2D Image | 7-Methoxy-3-{(E)-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one | C24H25N5O4

7-Methoxy-3-{(E)-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one

  • Molecular FormulaC24H25N5O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5276913

  • 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, 3,5-dihydro-7-methoxy-3-[[(1E)-[4-methoxy-3-(4-morpholinylmethyl)phenyl]methylene]amino]- [ACD/Index Name]
7-Methoxy-3-{(E)-[4-methoxy-3-(4-morpholinylmethyl)benzyliden]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-on [German] [ACD/IUPAC Name]
7-Methoxy-3-{(E)-[4-methoxy-3-(4-morpholinylmethyl)benzylidene]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [ACD/IUPAC Name]
7-Méthoxy-3-{(E)-[4-méthoxy-3-(4-morpholinylméthyl)benzylidène]amino}-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one [French] [ACD/IUPAC Name]
578734-48-2 [RN]
7-methoxy-3-({(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
7-methoxy-3-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-015  (Modified Grain method)
    Subcooled liquid VP: 4.65E-012 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):  84.22
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  408.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.859E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -20.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8305  (months      )
   Biowin4 (Primary Survey Model) :   3.0586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2360
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2866
 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):  6.2E-010 Pa (4.65E-012 mm Hg)
  Log Koa (Koawin est  ): 21.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+003 
       Octanol/air (Koa) model:  1.07E+009 
   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 = 407.5852 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.894 Min
   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    :  9.262E+004
      Log Koc:  4.967 

 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 = 0.439 (BCF = 2.75)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.286E+018  hours   (3.036E+017 days)
    Half-Life from Model Lake : 7.948E+019  hours   (3.312E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.01e-010       0.63         1000       
   Water     35              1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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