ChemSpider 2D Image | W5H7E45YT3 | C22H28N4O6

W5H7E45YT3

  • Molecular FormulaC22H28N4O6
  • Average mass444.481 Da
  • Monoisotopic mass444.200897 Da
  • ChemSpider ID8130726

More details:

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

1,4-Bis{[2-(dimethylnitroryl)ethyl]amino}-5,8-dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis{[2-(dimethylnitroryl)ethyl]amino}-5,8-dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis{[2-(diméthylnitroryl)éthyl]amino}-5,8-dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-bis{[2-(dimethylnitroryl)ethyl]amino}-5,8-dihydroxyanthracene-9,10-dione
136470-65-0 [RN]
9,10-Anthracenedione, 1,4-bis[[2-(dimethylnitroryl)ethyl]amino]-5,8-dihydroxy- [ACD/Index Name]
Banoxantrone
W5H7E45YT3
1,4-Bis-(2-dimethyl,nitroamino-ethylamino)-5,8-dihydroxy-anthraquinone
2,2'-((5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)bis(azanediyl))bis(N,N-dimethylethan-1-amine oxide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8400 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -2.76
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.85
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.94
Polar Surface Area: 133 Å2
Polarizability:
Surface Tension:
Molar Volume:

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):  994.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-031  (Modified Grain method)
    Subcooled liquid VP: 1.05E-027 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):  1.857e+004
       log Kow used: -1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.059 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 :   1.55E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-035 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -35.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  33.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3128
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0103  (months      )
   Biowin4 (Primary Survey Model) :   3.0217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3448
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3756
 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):  1.4E-025 Pa (1.05E-027 mm Hg)
  Log Koa (Koawin est  ): 33.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+019 
       Octanol/air (Koa) model:  5.11E+020 
   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 =  83.7445 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   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    :  1.684E+004
      Log Koc:  4.226 

 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: -1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.982E+033  hours   (3.326E+032 days)
    Half-Life from Model Lake : 8.707E+034  hours   (3.628E+033 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       4.86e-009       3.06         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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