ChemSpider 2D Image | 5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-1,2-dihydro-8H-thiochromeno[4,3,2-cd]indazol-8-one | C21H27N5OS

5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-1,2-dihydro-8H-thiochromeno[4,3,2-cd]indazol-8-one

  • Molecular FormulaC21H27N5OS
  • Average mass397.537 Da
  • Monoisotopic mass397.193634 Da
  • ChemSpider ID325498

More details:

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

5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-1,2-dihydro-8H-thiochromeno[4,3,2-cd]indazol-8-on [German] [ACD/IUPAC Name]
5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-1,2-dihydro-8H-thiochromeno[4,3,2-cd]indazol-8-one [ACD/IUPAC Name]
5-[(2-Aminoéthyl)amino]-2-[2-(diéthylamino)éthyl]-1,2-dihydro-8H-thiochroméno[4,3,2-cd]indazol-8-one [French] [ACD/IUPAC Name]
8H-[1]Benzothiopyrano[4,3,2-cd]indazol-8-one, 5-[(2-aminoethyl)amino]-2-[2-(diethylamino)ethyl]-1,2-dihydro- [ACD/Index Name]
113457-05-9 [RN]
Ledoxantrone [INN]

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

NCI60_011759 [DBID]
NSC374610 [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: 612.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.1±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -2.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 299.5±5.0 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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  1.016e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29563 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -20.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2799
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   2.8989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1458
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 21.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  3.27E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.5718 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.922 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.778E+004
      Log Koc:  4.990 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+019  hours   (6.793E+017 days)
    Half-Life from Model Lake : 1.779E+020  hours   (7.411E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.43e-013       0.536        1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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