ChemSpider 2D Image | Aurintricarboxylic acid | C22H14O9

Aurintricarboxylic acid

  • Molecular FormulaC22H14O9
  • Average mass422.341 Da
  • Monoisotopic mass422.063782 Da
  • ChemSpider ID2172

More details:

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

224-628-1 [EINECS]
3,3'-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-yliden)methylen]bis(6-hydroxybenzoesäure) [German] [ACD/IUPAC Name]
3,3'-[(3-Carboxy-4-oxo-2,5-cyclohexadien-1-ylidene)methylene]bis(6-hydroxybenzoic acid) [ACD/IUPAC Name]
3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methanediyl]bis(6-hydroxybenzoic acid)
3,3'-[(3-Carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
4431-00-9 [RN]
5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Acide 3,3'-[(3-carboxy-4-oxo-2,5-cyclohexadién-1-ylidène)méthylène]bis(6-hydroxybenzoïque) [French] [ACD/IUPAC Name]
ATA
Aurintricarboxylic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GU4790000 [DBID]
A1895_SIGMA [DBID]
AIDS000653 [DBID]
AIDS-000653 [DBID]
BRN 2228904 [DBID]
EU-0100054 [DBID]
Lopac-A-1895 [DBID]
NCGC00015040-01 [DBID]
NSC 4056 [DBID]
NSC643698 (MONOAMMONIUM) [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: 759.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 427.1±29.4 °C
Index of Refraction: 1.751
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 94.9±3.0 dyne/cm
Molar Volume: 255.9±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-019  (Modified Grain method)
    MP  (exp database):  300 deg C
    Subcooled liquid VP: 2.42E-016 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):  11.93
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Vinyl/Allyl Ketones-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.596E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -22.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2113
   Biowin2 (Non-Linear Model)     :   0.9794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7048
   Biowin6 (MITI Non-Linear Model):   0.2639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5304
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.23E-014 Pa (2.42E-016 mm Hg)
  Log Koa (Koawin est  ): 26.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+007 
       Octanol/air (Koa) model:  6.67E+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 =  59.8556 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   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    :  2.426E+005
      Log Koc:  5.385 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+021  hours   (8.827E+019 days)
    Half-Life from Model Lake : 2.311E+022  hours   (9.629E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       6.36e-008       0.223        1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.31            3.24e+003    0          
     Persistence Time: 791 hr

Click to predict properties on the Chemicalize site


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