ChemSpider 2D Image | Trimesic acid | C9H6O6

Trimesic acid

  • Molecular FormulaC9H6O6
  • Average mass210.140 Da
  • Monoisotopic mass210.016434 Da
  • ChemSpider ID10665

More details:



Featured data source



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

1,3,5 benzene tricarboxylic acid
1,3,5-Benzene tricarboxylic acid
1,3,5-Benzenetricarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Benzoltricarbonsäure [German] [ACD/IUPAC Name]
554-95-0 [RN]
Acide 1,3,5-benzènetricarboxylique [French] [ACD/IUPAC Name]
benzene-1,3,5-tricarboxylic acid
Trimesic acid [Wiki]
[554-95-0]
1,3, 5-Benzenetricarboxylic acid
More...

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

482749_ALDRICH [DBID]
92130_FLUKA [DBID]
AI3-06468 [DBID]
AIDS018148 [DBID]
AIDS-018148 [DBID]
CHEBI:33058 [DBID]
NCIOpen2_009462 [DBID]
NSC 3998 [DBID]
NSC3998 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 561.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 307.4±25.2 °C
Index of Refraction: 1.663
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 127.0±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-008  (Modified Grain method)
    MP  (exp database):  > 300 deg C
    Subcooled liquid VP: 1.24E-006 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):  1551
       log Kow used: 1.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.63e+004 mg/L (23 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1302.2 mg/L
    Wat Sol (Exper. database match) =  26300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-017  atm-m3/mole
   Group Method:   3.30E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -14.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1781
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2425
   Biowin6 (MITI Non-Linear Model):   0.9845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3465
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 16.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  5.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5996 E-12 cm3/molecule-sec
      Half-Life =     6.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  353.5
      Log Koc:  2.548 

 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: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.572E+014  hours   (1.072E+013 days)
    Half-Life from Model Lake : 2.806E+015  hours   (1.169E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.27e-010       160          1000       
   Water     27.3            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 668 hr




                    

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