ChemSpider 2D Image | Tris(4-Hydroxy-3-methoxycarbonylphenyl)carbinol | C25H22O10

Tris(4-Hydroxy-3-methoxycarbonylphenyl)carbinol

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID319932

More details:

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

3,3',3''-(Hydroxyméthanetriyl)tris(6-hydroxybenzoate) de triméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,3',3''-(hydroxymethylidyne)tris(6-hydroxy-, trimethyl ester
Benzoic acid, 3,3',3''-(hydroxymethylidyne)tris[6-hydroxy-, trimethyl ester [ACD/Index Name]
Trimethyl 3,3',3''-(hydroxymethanetriyl)tris(6-hydroxybenzoate) [ACD/IUPAC Name]
Trimethyl-3,3',3''-(hydroxymethantriyl)tris(6-hydroxybenzoat) [German] [ACD/IUPAC Name]
Tris(4-Hydroxy-3-methoxycarbonylphenyl)carbinol
128626-48-2 [RN]
BENZOIC ACID, 3,3',3'-(HYDROXYMETHYLIDYNE)TRIS[6-HYDROXY-, TRIMETHYL ESTER
methyl 2-hydroxy-5-hydroxy[di(4-hydroxy-3-methyloxycarbonylphenyl)]methylbenzoate
Trimethyl aurintricarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS001334 [DBID]
AIDS-001334 [DBID]
NSC622446 [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: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 224.8±25.0 °C
Index of Refraction: 1.639
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1978.54
ACD/KOC (pH 5.5): 7963.36
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1949.18
ACD/KOC (pH 7.4): 7845.21
Polar Surface Area: 160 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 339.3±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-017  (Modified Grain method)
    Subcooled liquid VP: 2.38E-014 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):  0.05654
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092646 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -16.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2039
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5107  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6436
   Biowin6 (MITI Non-Linear Model):   0.2574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1620
 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):  3.17E-012 Pa (2.38E-014 mm Hg)
  Log Koa (Koawin est  ): 22.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+005 
       Octanol/air (Koa) model:  1.14E+010 
   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 =  39.7483 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.229 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    :  1.993E+005
      Log Koc:  5.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.549E-002  L/mol-sec
  Kb Half-Life at pH 8:      93.834  days   
  Kb Half-Life at pH 7:       2.569  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.083 (BCF = 1.211e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+015  hours   (6.289E+013 days)
    Half-Life from Model Lake : 1.647E+016  hours   (6.861E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.000228        6.46         1000       
   Water     2.7             900          1000       
   Soil      45.8            1.8e+003     1000       
   Sediment  51.6            8.1e+003     0          
     Persistence Time: 3.59e+003 hr

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