ChemSpider 2D Image | 2,2'-[(5,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)bis(imino-2,1-ethanediylimino)]diacetic acid | C22H24N4O8

2,2'-[(5,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)bis(imino-2,1-ethanediylimino)]diacetic acid

  • Molecular FormulaC22H24N4O8
  • Average mass472.448 Da
  • Monoisotopic mass472.159424 Da
  • ChemSpider ID112621

More details:

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

2,2'-[(5,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1,4-diyl)bis(imino-2,1-ethandiylimino)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(5,8-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-1,4-diyl)bis(imino-2,1-ethanediylimino)]diacetic acid [ACD/IUPAC Name]
Acide 2,2'-[(5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracène-1,4-diyl)bis(imino-2,1-éthanediylimino)]diacétique [French] [ACD/IUPAC Name]
[(2-{[4-({2-[(CARBOXYMETHYL)AMINO]ETHYL}AMINO)-5,8-DIHYDROXY-9,10-DIOXOANTHRACEN-1-YL]AMINO}ETHYL)AMINO]ACETIC ACID
2-[(2-{[4-({2-[(CARBOXYMETHYL)AMINO]ETHYL}AMINO)-5,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYDROANTHRACEN-1-YL]AMINO}ETHYL)AMINO]ACETIC ACID
97729-57-2 [RN]
Glycine, N,N'-((9,10-dihydro-5,8-dihydroxy-9,10-dioxo-1,4-anthracenediyl)bis(imino-2,1-ethanediyl))bis-
Mitoxantrone dicarboxylic acid

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

CL 283981 [DBID]
CL-283981 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 896.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 495.7±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 95.3±3.0 dyne/cm
Molar Volume: 300.8±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-022  (Modified Grain method)
    Subcooled liquid VP: 8.86E-019 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):  4.687
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40663 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -29.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7534
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1134
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1605
 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):  1.18E-016 Pa (8.86E-019 mm Hg)
  Log Koa (Koawin est  ): 29.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+010 
       Octanol/air (Koa) model:  4.85E+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 = 218.7546 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 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    :  3006
      Log Koc:  3.478 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+028  hours   (8.158E+026 days)
    Half-Life from Model Lake : 2.136E+029  hours   (8.899E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.88e-012       1.17         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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