ChemSpider 2D Image | teloxantrone | C21H25N5O4

teloxantrone

  • Molecular FormulaC21H25N5O4
  • Average mass411.454 Da
  • Monoisotopic mass411.190643 Da
  • ChemSpider ID10549721

More details:

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

7,10-Dihydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-(methylamino)ethyl)amino)dibenzo[cd,g]indazol-6(2H)-one
7,10-Dihydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}dibenzo[cd,g]indazol-6(2H)-on [German] [ACD/IUPAC Name]
7,10-Dihydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}dibenzo[cd,g]indazol-6(2H)-one [ACD/IUPAC Name]
7,10-Dihydroxy-2-{2-[(2-hydroxyéthyl)amino]éthyl}-5-{[2-(méthylamino)éthyl]amino}dibenzo[cd,g]indazol-6(2H)-one [French] [ACD/IUPAC Name]
91441-48-4 [RN]
Dibenz[cd,g]indazol-6(2H)-one, 7,10-dihydroxy-2-[2-[(2-hydroxyethyl)amino]ethyl]-5-[[2-(methylamino)ethyl]amino]- [ACD/Index Name]
teloxantrone [INN]
6(2H)-Pyrazolo[3,4,5-d,e]anthracenone, 5-[2-(methylamino)ethylamino]-2-[2-(2-hydroxyethylamino)ethyl]-7,10-dihydroxy-
7,10-Dihydroxy-2-(2-[(2-hydroxyethyl)amino]ethyl)-5-([2-(methylamino)ethyl]amino)dibenzo[cd,g]indazol-6(2H)-one
7,10-Dihydroxy-2-[2-(2-hydroxy-ethylamino)-ethyl]-5-(2-methylamino-ethylamino)-2H-dibenzo[cd,g]indazol-6-one
More...

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

6988 [DBID]
96521WL61B [DBID]
Dup-937 [DBID]
UNII:96521WL61B [DBID]
UNII-96521WL61B [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 414.9±32.9 °C
Index of Refraction: 1.722
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 274.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-018  (Modified Grain method)
    Subcooled liquid VP: 2E-015 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):  192
       log Kow used: 1.88 (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
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -26.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.4902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5098
 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):  2.67E-013 Pa (2E-015 mm Hg)
  Log Koa (Koawin est  ): 28.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+007 
       Octanol/air (Koa) model:  1.02E+016 
   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 = 360.7593 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.347 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    :  1.052E+004
      Log Koc:  4.022 

 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 = -0.739 (BCF = 0.1825)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.663E+025  hours   (1.11E+024 days)
    Half-Life from Model Lake : 2.905E+026  hours   (1.21E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       4.15e-013       0.712        1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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