ChemSpider 2D Image | 1-{[2-(Dimethylamino)ethyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthraquinone | C22H28N4O5

1-{[2-(Dimethylamino)ethyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthraquinone

  • Molecular FormulaC22H28N4O5
  • Average mass428.482 Da
  • Monoisotopic mass428.205963 Da
  • ChemSpider ID116448

More details:

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

1-((2-(Dimethylamino)ethyl)amino)-4-((2-((2-hydroxyethyl)amino)ethyl)amino)-5,8-dihydroxyanthracene-9,10-dione
1-{[2-(Dimethylamino)ethyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-{[2-(Dimethylamino)ethyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-anthraquinone [ACD/IUPAC Name]
1-{[2-(Diméthylamino)éthyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyéthyl)amino]éthyl}amino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-{[2-(dimethylamino)ethyl]amino}-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
9,10-Anthracenedione, 1-((2-(dimethylamino)ethyl)amino)-5,8-dihydroxy-4-((2-((2-hydroxyethyl)amino)ethyl)amino)-
9,10-Anthracenedione, 1-[[2-(dimethylamino)ethyl]amino]-5,8-dihydroxy-4-[[2-[(2-hydroxyethyl)amino]ethyl]amino]- [ACD/Index Name]
1-(2-Dimethylamino-ethylamino)-5,8-dihydroxy-4-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone
134566-65-7 [RN]

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

Bbr 2577 [DBID]
Bbr-2577 [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: 738.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.1±3.0 kJ/mol
Flash Point: 400.4±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 118.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 307.5±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-018  (Modified Grain method)
    Subcooled liquid VP: 5.15E-015 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):  14.96
       log Kow used: 3.06 (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
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -25.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9798  (months      )
   Biowin4 (Primary Survey Model) :   2.9324  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0743
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4916
 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):  6.87E-013 Pa (5.15E-015 mm Hg)
  Log Koa (Koawin est  ): 28.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.37E+006 
       Octanol/air (Koa) model:  2.19E+016 
   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 = 225.0598 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 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    :  732.4
      Log Koc:  2.865 

 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 = 0.165 (BCF = 1.461)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.847E+024  hours   (1.603E+023 days)
    Half-Life from Model Lake : 4.197E+025  hours   (1.749E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       5.52e-013       1.14         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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