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Search term: GJMHXLAWJIOZMT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 8,11-Dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4-tetrahydronaphtho[2,3-f]quinoxaline-7,12-dione | C22H26N4O6

8,11-Dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4-tetrahydronaphtho[2,3-f]quinoxaline-7,12-dione

  • Molecular FormulaC22H26N4O6
  • Average mass442.465 Da
  • Monoisotopic mass442.185242 Da
  • ChemSpider ID116635

More details:

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

137132-70-8 [RN]
8,11-Dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4-tetrahydronaphtho[2,3-f]chinoxalin-7,12-dion [German] [ACD/IUPAC Name]
8,11-Dihydroxy-4-(2-hydroxyethyl)-6-({2-[(2-hydroxyethyl)amino]ethyl}amino)-1,2,3,4-tetrahydronaphtho[2,3-f]quinoxaline-7,12-dione [ACD/IUPAC Name]
8,11-Dihydroxy-4-(2-hydroxyéthyl)-6-({2-[(2-hydroxyéthyl)amino]éthyl}amino)-1,2,3,4-tétrahydronaphto[2,3-f]quinoxaline-7,12-dione [French] [ACD/IUPAC Name]
Naphtho(2,3-f)quinoxaline-7,12-dione, 8,11-dihydroxy-1,2,3,4-tetrahydro-4-(2-hydroxyethyl)-6-((2-((2-hydroxyethyl)amino)ethyl)amino)-
Naphtho[2,3-f]quinoxaline-7,12-dione, 1,2,3,4-tetrahydro-8,11-dihydroxy-4-(2-hydroxyethyl)-6-[[2-[(2-hydroxyethyl)amino]ethyl]amino]- [ACD/Index Name]
1,2,3,4-Tetrahydro-8,11-dihydroxy-4-(2-hydroxyethyl)-6-[[2-[(2-hydroxyethyl)amino]ethyl]amino]naphtho[2,3-f]quinoxaline-7,12-dione
8,11-dihydroxy-4-(2-hydroxyethyl)-6-((2-((2-hydroxyethyl)amino)ethyl)amino)-1,2,3,4,7,12-hexahydronaphtho(2,3-f)quinoxaline-7,12-dione
8,11-DIHYDROXY-4-(2-HYDROXYETHYL)-6-({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-1,2,3,4,7,12-HEXAHYDRO-1,4-DIAZATETRAPHENE-7,12-DIONE
8,11-DIHYDROXY-4-(2-HYDROXYETHYL)-6-({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-2,3-DIHYDRO-1H-1,4-DIAZATETRAPHENE-7,12-DIONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 843.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 128.4±3.0 kJ/mol
    Flash Point: 463.8±34.3 °C
    Index of Refraction: 1.703
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 1.13
    ACD/LogD (pH 5.5): -1.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.14
    Polar Surface Area: 154 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 79.4±3.0 dyne/cm
    Molar Volume: 300.2±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) =  -1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-020  (Modified Grain method)
    Subcooled liquid VP: 1.68E-017 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: -1.70 (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
       Phenols
       Vinyl/Allyl Ketones
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.987E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.70  (KowWin est)
  Log Kaw used:  -28.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3559
   Biowin2 (Non-Linear Model)     :   0.7269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4122
 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):  2.24E-015 Pa (1.68E-017 mm Hg)
  Log Koa (Koawin est  ): 26.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+009 
       Octanol/air (Koa) model:  6.18E+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 = 406.0551 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.966 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
   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    :  65.06
      Log Koc:  1.813 

 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: -1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+026  hours   (2.645E+025 days)
    Half-Life from Model Lake : 6.925E+027  hours   (2.886E+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       3.38e-012       0.515        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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