ChemSpider 2D Image | 1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}-9,10-anthraquinone | C22H26N2O8

1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}-9,10-anthraquinone

  • Molecular FormulaC22H26N2O8
  • Average mass446.450 Da
  • Monoisotopic mass446.168915 Da
  • ChemSpider ID65588

More details:

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

1,4-dihydroxy-5,8-bis((2-(2-hydroxyethoxy)ethyl)amino)-9,10-anthracenedione
1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyéthoxy)éthyl]amino}-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-Dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthra-9,10-quinone
1,4-Dihydroxy-5,8-Bis{[2-(2-Hydroxyethoxy)ethyl]amino}anthracene-9,10-Dione
9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis((2-(2-hydroxyethoxy)ethyl)amino)-
9,10-Anthracenedione, 1,4-dihydroxy-5,8-bis[[2-(2-hydroxyethoxy)ethyl]amino]- [ACD/Index Name]
1,4-Dbhaq
1,4-DIHYDROXY-5,8-BIS({[2-(2-HYDROXYETHOXY)ETHYL]AMINO})-9,10-DIHYDROANTHRACENE-9,10-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS014956 [DBID]
AIDS-014956 [DBID]
NSC 339683 [DBID]
NSC339683 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 783.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.6±3.0 kJ/mol
Flash Point: 427.7±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.32
ACD/KOC (pH 5.5): 275.78
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 82.03
Polar Surface Area: 158 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 84.2±3.0 dyne/cm
Molar Volume: 301.6±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-020  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  2.04
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0087e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Surfactants-nonionic
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.079E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -24.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0645
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1859
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7647
 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):  1.03E-014 Pa (7.74E-017 mm Hg)
  Log Koa (Koawin est  ): 26.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+008 
       Octanol/air (Koa) model:  1.85E+014 
   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 = 133.1056 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 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    :  10
      Log Koc:  1.000 

 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 = -0.066 (BCF = 0.8596)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.616E+022  hours   (2.756E+021 days)
    Half-Life from Model Lake : 7.217E+023  hours   (3.007E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       3.76e-009       1.93         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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