ChemSpider 2D Image | nortopixantrone | C20H24N6O2

nortopixantrone

  • Molecular FormulaC20H24N6O2
  • Average mass380.444 Da
  • Monoisotopic mass380.196075 Da
  • ChemSpider ID2302076

More details:

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

156090-17-4 [RN]
2-(2-((2-hydroxyethyl)amino)ethyl)-5--((2-(methylamino)ethyl)amino)indazolo(4,3-gh)isoquinolin-6(2H)-one
2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}indazolo[4,3-gh]isochinolin-6(2H)-on [German] [ACD/IUPAC Name]
2-{2-[(2-Hydroxyéthyl)amino]éthyl}-5-{[2-(méthylamino)éthyl]amino}indazolo[4,3-gh]isoquinoléin-6(2H)-one [French] [ACD/IUPAC Name]
2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-{[2-(methylamino)ethyl]amino}indazolo[4,3-gh]isoquinolin-6(2H)-one [ACD/IUPAC Name]
Indazolo[4,3-gh]isoquinolin-6(2H)-one, 2-[2-[(2-hydroxyethyl)amino]ethyl]-5-[[2-(methylamino)ethyl]amino]- [ACD/Index Name]
nortopixantrona [Spanish] [INN]
nortopixantrone [INN]
nortopixantrone [French] [INN]
nortopixantronum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8280 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 367.8±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 105.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 268.4±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-016  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  566.7
       log Kow used: 0.88 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.715E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -24.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1957  (months      )
   Biowin4 (Primary Survey Model) :   3.3655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0726
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8940
 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):  2.92E-011 Pa (2.19E-013 mm Hg)
  Log Koa (Koawin est  ): 25.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+005 
       Octanol/air (Koa) model:  1.06E+013 
   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 = 324.7307 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.715 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    :  3850
      Log Koc:  3.585 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+023  hours   (1.112E+022 days)
    Half-Life from Model Lake : 2.911E+024  hours   (1.213E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.29e-013       0.791        1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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