ChemSpider 2D Image | 5-((2-(Diethylamino)ethyl)amino)-7-hydroxy-8,9-dimethoxy-6H-imidazo[4,5,1-de]acridin-6-one | C22H26N4O4

5-((2-(Diethylamino)ethyl)amino)-7-hydroxy-8,9-dimethoxy-6H-imidazo[4,5,1-de]acridin-6-one

  • Molecular FormulaC22H26N4O4
  • Average mass410.466 Da
  • Monoisotopic mass410.195404 Da
  • ChemSpider ID4577332

More details:






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

5-((2-(Diethylamino)ethyl)amino)-7-hydroxy-8,9-dimethoxy-6H-imidazo[4,5,1-de]acridin-6-one
5-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-8,9-dimethoxy-6H-imidazo[4,5,1-de]acridin-6-on [German] [ACD/IUPAC Name]
5-{[2-(Diethylamino)ethyl]amino}-7-hydroxy-8,9-dimethoxy-6H-imidazo[4,5,1-de]acridin-6-one [ACD/IUPAC Name]
5-{[2-(Diéthylamino)éthyl]amino}-7-hydroxy-8,9-diméthoxy-6H-imidazo[4,5,1-de]acridin-6-one [French] [ACD/IUPAC Name]
6H-Imidazo[4,5,1-de]acridin-6-one, 5-[[2-(diethylamino)ethyl]amino]-7-hydroxy-8,9-dimethoxy- [ACD/Index Name]
5-(2-Diethylamino-ethylamino)-7-hydroxy-8,9-dimethoxy-2,10b-diaza-aceanthrylen-6-one
NSC-660841

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

AIDS142786 [DBID]
AIDS-142786 [DBID]
NCI60_021221 [DBID]
NSC660841 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 666.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 356.7±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.31
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.16
Polar Surface Area: 89 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 307.5±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.9973
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -19.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4996
   Biowin2 (Non-Linear Model)     :   0.1194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8200  (months      )
   Biowin4 (Primary Survey Model) :   3.0308  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0678
 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):  2.43E-010 Pa (1.82E-012 mm Hg)
  Log Koa (Koawin est  ): 23.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+004 
       Octanol/air (Koa) model:  5.18E+010 
   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 = 440.4730 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.484 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.309E+004
      Log Koc:  4.363 

 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 = 1.454 (BCF = 28.42)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  9E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+018  hours   (5.492E+016 days)
    Half-Life from Model Lake : 1.438E+019  hours   (5.991E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       3.84e-009       0.583        1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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