ChemSpider 2D Image | C1311 | C20H22N4O2

C1311

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID116714

More details:

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

138154-39-9 [RN]
5-((2-(Diethylamino)ethyl)amino)-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-one
5-[[2-(Diethylamino)ethyl]amino]-8-hydroxy-6H-Imidazo[4,5,1-de]acridin-6-one
5-{[2-(Diethylamino)ethyl]amino}-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-on [German] [ACD/IUPAC Name]
5-{[2-(Diethylamino)ethyl]amino}-8-hydroxy-6H-imidazo[4,5,1-de]acridin-6-one [ACD/IUPAC Name]
5-{[2-(Diéthylamino)éthyl]amino}-8-hydroxy-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]-8-hydroxy- [ACD/Index Name]
C1311
MFCD00947296
Symadex
More...

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

C-1311 [DBID]
MZ4Y5H4OAB [DBID]
C 1311 [DBID]
CCRIS 7541 [DBID]
NCI60_015698 [DBID]
UNII:MZ4Y5H4OAB [DBID]
UNII-MZ4Y5H4OAB [DBID]
XLS-002 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 605.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 320.2±34.3 °C
Index of Refraction: 1.680
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 70 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 264.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-013  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  12.28
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.45 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 :   2.04E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.045E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -20.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2643
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0689  (months      )
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1431
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4555
 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):  5.28E-009 Pa (3.96E-011 mm Hg)
  Log Koa (Koawin est  ): 23.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  568 
       Octanol/air (Koa) model:  1.55E+011 
   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 = 248.8493 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   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    :  4.284E+004
      Log Koc:  4.632 

 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 = 1.326 (BCF = 21.17)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.373E+018  hours   (2.239E+017 days)
    Half-Life from Model Lake : 5.861E+019  hours   (2.442E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       3.57e-011       1.03         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement