ChemSpider 2D Image | Pixantrone | C17H19N5O2

Pixantrone

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID118174

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

144510-96-3 [RN]
5,8-Bis((2-aminoethyl)amino)-2-aza-anthracene-9,10-dione
6,9-Bis((2-aminoethyl)amino)benz(g)isoquinoline-5,10-dione
6,9-Bis((2-aminoethyl)amino)benzo(g)isoquinoline-5,10-dione
6,9-Bis[(2-aminoethyl)amino]benzo[g]isochinolin-5,10-dion [German] [ACD/IUPAC Name]
6,9-Bis[(2-aminoéthyl)amino]benzo[g]isoquinoléine-5,10-dione [French] [ACD/IUPAC Name]
6,9-Bis[(2-aminoethyl)amino]benzo[g]isoquinoline-5,10-dione [ACD/IUPAC Name]
Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-aminoethyl)amino)-
Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]- [ACD/Index Name]
Pixantrone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BBR 2778 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 346.9±31.5 °C
Index of Refraction: 1.729
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.13
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 85.0±3.0 dyne/cm
Molar Volume: 231.6±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-011  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  780.8
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1815e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -23.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0000  (months      )
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0639
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1191
 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):  1.11E-006 Pa (8.36E-009 mm Hg)
  Log Koa (Koawin est  ): 24.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  1.66E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7317 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1168
      Log Koc:  3.067 

 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 = -0.688 (BCF = 0.2052)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.261E+022  hours   (9.423E+020 days)
    Half-Life from Model Lake : 2.467E+023  hours   (1.028E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.56e-017       2.3          1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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