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Search term: CLVFWRBVFBUDQU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,4-Bis((2-aminoethyl)amino)-5,8-dihydroxy-9,10-anthraquinone | C18H20N4O4

1,4-Bis((2-aminoethyl)amino)-5,8-dihydroxy-9,10-anthraquinone

  • Molecular FormulaC18H20N4O4
  • Average mass356.376 Da
  • Monoisotopic mass356.148468 Da
  • ChemSpider ID112024

More details:

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

1,4-Bis((2-aminoethyl)amino)-5,8-dihydroxy-9,10-anthraquinone
1,4-Bis(2-Aminoethylamino)-5,8-Dihydroxyanthracene-9,10-Dione
1,4-Bis[(2-aminoethyl)amino]-5,8-dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Bis[(2-aminoethyl)amino]-5,8-dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Bis[(2-aminoéthyl)amino]-5,8-dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-BIS[(2-AMINOETHYL)AMINO]-5,8-DIHYDROXYANTHRACENE-9,10-DIONE
9,10-Anthracenedione, 1,4-bis((2-aminoethyl)amino)-5,8-dihydroxy-
9,10-Anthracenedione, 1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxy- [ACD/Index Name]
1,4-bis(Diethyl amino)-5,8-dihydroxy anthraquinon
1,4-BIS[(2-AMINOETHYL)AMINO]-5,8-DIHYDROXY-9,10-DIHYDROANTHRACENE-9,10-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CL 232468 [DBID]
CL-232468 [DBID]
NCI60_015291 [DBID]
NSC645017 [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: 722.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 390.8±32.9 °C
Index of Refraction: 1.773
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -2.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 96.9±3.0 dyne/cm
Molar Volume: 235.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-012 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):  58.13
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1065e+005 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 :   6.12E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.800E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -22.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6633
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0024
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2651
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 25.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  7.62E+012 
   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 = 120.6853 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 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    :  3192
      Log Koc:  3.504 

 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 = 0.684 (BCF = 4.835)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+021  hours   (7.525E+019 days)
    Half-Life from Model Lake :  1.97E+022  hours   (8.209E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       4.08e-012       2.13         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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