ChemSpider 2D Image | Aurintricarboxylic acid | C22H16O9

Aurintricarboxylic acid

  • Molecular FormulaC22H16O9
  • Average mass424.357 Da
  • Monoisotopic mass424.079437 Da
  • ChemSpider ID323088

More details:






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

Aurintricarboxylic acid [Wiki] [REDIRECT]
3,3',3''-Methanetriyltris(6-hydroxybenzoic acid) [ACD/IUPAC Name]
3,3',3''-Methantriyltris(6-hydroxybenzoesäure) [German] [ACD/IUPAC Name]
Acide 3,3',3''-méthanetriyltris(6-hydroxybenzoïque) [French] [ACD/IUPAC Name]
Benzoic acid, 3,3',3''-methylidynetris[6-hydroxy- [ACD/Index Name]
129749-38-8 [RN]
13017-60-2 [RN]
3,3',3''-Methylidynetris(6-hydroxybenzoic acid)
3,3',3''-Tricarboxy-4,4',4''-trihydroxytriphenylmethane
3,3',3'-TRICARBOXY-4,4',4'-TRIHYDROXYTRIPHENYLMETHANE; BENZOIC ACID, 3,3',3'-METHYLIDYNETRIS[6-HYDROXY-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002486 [DBID]
AIDS-002486 [DBID]
NSC629472 (TRIAMMONIUM SALT) [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 402.0±29.4 °C
Index of Refraction: 1.734
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 92.1±3.0 dyne/cm
Molar Volume: 265.6±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-019  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  0.04858
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00079291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.621E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -19.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4782
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8374
   Biowin6 (MITI Non-Linear Model):   0.6031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9347
 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):  3.07E-014 Pa (2.3E-016 mm Hg)
  Log Koa (Koawin est  ): 25.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+007 
       Octanol/air (Koa) model:  1.11E+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 =  48.4693 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.648 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    :  4.292E+006
      Log Koc:  6.633 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+018  hours   (7.078E+016 days)
    Half-Life from Model Lake : 1.853E+019  hours   (7.722E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       2.6e-005        5.3          1000       
   Water     2.92            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  50.2            8.1e+003     0          
     Persistence Time: 3.51e+003 hr




                    

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