ChemSpider 2D Image | Topixantrone | C21H26N6O2

Topixantrone

  • Molecular FormulaC21H26N6O2
  • Average mass394.470 Da
  • Monoisotopic mass394.211731 Da
  • ChemSpider ID189857

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

156090-18-5 [RN]
2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-(dimethylamino)ethyl)amino)indazolo(4,3-gh)isoquinolin-6(2H)-one
5-((2-(Dimethylamino)ethyl)amino)-2-(2-((2-hydroxyethyl)amino)ethyl)indazolo[4,3-gh]isoquinolin-6(2H)-one
5-{[2-(Dimethylamino)ethyl]amino}-2-{2-[(2-hydroxyethyl)amino]ethyl}indazolo[4,3-gh]isochinolin-6(2H)-on [German] [ACD/IUPAC Name]
5-{[2-(Diméthylamino)éthyl]amino}-2-{2-[(2-hydroxyéthyl)amino]éthyl}indazolo[4,3-gh]isoquinoléin-6(2H)-one [French] [ACD/IUPAC Name]
5-{[2-(Dimethylamino)ethyl]amino}-2-{2-[(2-hydroxyethyl)amino]ethyl}indazolo[4,3-gh]isoquinolin-6(2H)-one [ACD/IUPAC Name]
8281
Indazolo(4,3-gh)isoquinolin-6(2H)-one, 5-((2-(dimethylamino)ethyl)amino)-2-(2-((2-hydroxyethyl)amino)ethyl)-
Indazolo[4,3-gh]isoquinolin-6(2H)-one, 5-[[2-(dimethylamino)ethyl]amino]-2-[2-[(2-hydroxyethyl)amino]ethyl]- [ACD/Index Name]
R40RXC296C
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BBR 3576 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 671.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.0±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 289.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-016  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  306.6
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.904E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -24.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2856
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8854  (months      )
   Biowin4 (Primary Survey Model) :   3.0140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0869
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4377
 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):  2.68E-011 Pa (2.01E-013 mm Hg)
  Log Koa (Koawin est  ): 25.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+005 
       Octanol/air (Koa) model:  7.85E+012 
   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 = 328.9955 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.408 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    :  4472
      Log Koc:  3.650 

 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 = -1.350 (BCF = 0.04467)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+023  hours   (5.155E+021 days)
    Half-Life from Model Lake :  1.35E+024  hours   (5.623E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.58e-013       0.78         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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