ChemSpider 2D Image | 6-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}-1,2-dihydrodibenzo[cd,g]indazole-7,10-dione | C21H25N5O4


  • Molecular FormulaC21H25N5O4
  • Average mass411.454 Da
  • Monoisotopic mass411.190643 Da
  • ChemSpider ID4516354

More details:

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

6-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}-1,2-dihydrodibenzo[cd,g]indazol-7,10-dion [German] [ACD/IUPAC Name]
6-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}-1,2-dihydrodibenzo[cd,g]indazole-7,10-dione [ACD/IUPAC Name]
6-Hydroxy-2-{2-[(2-hydroxyéthyl)amino]éthyl}-5-{[2-(méthylamino)éthyl]amino}-1,2-dihydrodibenzo[cd,g]indazole-7,10-dione [French] [ACD/IUPAC Name]
Dibenz[cd,g]indazole-7,10-dione, 1,2-dihydro-6-hydroxy-2-[2-[(2-hydroxyethyl)amino]ethyl]-5-[[2-(methylamino)ethyl]amino]- [ACD/Index Name]
6(2H)-Pyrazolo[3,4,5-d,e]anthracenone, 5-[2-(methylamino)ethylamino]-2-[2-(2-hydroxyethylamino)ethyl]-7,10-dihydroxy-
Anthra(1,9-cd)pyrazol-6(2H)-one, 7,10-dihydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-(methylamino)ethyl)amino)-
teloxantrone [INN]

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

BRN 4725134 [DBID]
CI-937 [DBID]
Dup-937 [DBID]
NSC-355644 [DBID]
PD-113309 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 765.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.0±3.0 kJ/mol
Flash Point: 416.9±35.7 °C
Index of Refraction: 1.711
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 73.0±3.0 dyne/cm
Molar Volume: 291.7±3.0 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) =  -3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-018  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  1e+006
       log Kow used: -3.87 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.87  (KowWin est)
  Log Kaw used:  -28.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3443
   Biowin2 (Non-Linear Model)     :   0.8612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6320
 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):  1.88E-013 Pa (1.41E-015 mm Hg)
  Log Koa (Koawin est  ): 24.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+007 
       Octanol/air (Koa) model:  5.78E+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 = 454.6154 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.940 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.880001 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.528 Hrs
   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    :  12.94
      Log Koc:  1.112 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.483E+026  hours   (3.535E+025 days)
    Half-Life from Model Lake : 9.254E+027  hours   (3.856E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.47e-014       0.462        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr


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