ChemSpider 2D Image | 3,3',3''-(Hydroxymethanetriyl)tris(6-hydroxy-5-methylbenzoic acid) | C25H22O10

3,3',3''-(Hydroxymethanetriyl)tris(6-hydroxy-5-methylbenzoic acid)

  • Molecular FormulaC25H22O10
  • Average mass482.436 Da
  • Monoisotopic mass482.121307 Da
  • ChemSpider ID320350

More details:






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

3,3',3''-(Hydroxymethanetriyl)tris(6-hydroxy-5-methylbenzoic acid) [ACD/IUPAC Name]
3,3',3''-(Hydroxymethantriyl)tris(6-hydroxy-5-methylbenzoesäure) [German] [ACD/IUPAC Name]
Acide 3,3',3''-(hydroxyméthanetriyl)tris(6-hydroxy-5-méthylbenzoïque) [French] [ACD/IUPAC Name]
Benzoic acid, 3,3',3''-(hydroxymethylidyne)tris[6-hydroxy-5-methyl- [ACD/Index Name]
(5,5',5''-Trimethyl-3,3',3''-tricarboxy-4,4',4''- trihydroxy)-triphenyl-methanol
5-[bis(3-Carboxy-4-hydroxy-5-methylphenyl)hydroxymethyl]-2-hydroxy-3-methylbenzoic acid
5-di(3-carboxy-4-hydroxy-5-methylphenyl)(hydroxy)methyl-2-hydroxy-3-methylbenzoic acid
NSC-623547
Tris(3-Carboxy-4-hydroxy-5-methylphenyl)carbinol
Tris(3COOH-4OH-5MePh)COH

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

AIDS004697 [DBID]
AIDS-004697 [DBID]
AIDS058026 [DBID]
AIDS-058026 [DBID]
AIDS092394 [DBID]
AIDS-092394 [DBID]
NSC623547 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 773.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.1±3.0 kJ/mol
Flash Point: 435.5±29.4 °C
Index of Refraction: 1.711
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 193 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 312.0±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  775.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-023  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.01861
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -23.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3760
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1291  (months      )
   Biowin4 (Primary Survey Model) :   2.9350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8418
   Biowin6 (MITI Non-Linear Model):   0.3634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1472
 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):  4.25E-017 Pa (3.19E-019 mm Hg)
  Log Koa (Koawin est  ): 30.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+010 
       Octanol/air (Koa) model:  1.04E+018 
   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 =   8.8466 E-12 cm3/molecule-sec
      Half-Life =     1.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.509 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    :  9.184E+005
      Log Koc:  5.963 

 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: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.685E+022  hours   (1.535E+021 days)
    Half-Life from Model Lake :  4.02E+023  hours   (1.675E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       6.6e-007        29           1000       
   Water     1.39            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 6.02e+003 hr




                    

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