ChemSpider 2D Image | 1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylic acid | C12H18O6

1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylic acid

  • Molecular FormulaC12H18O6
  • Average mass258.268 Da
  • Monoisotopic mass258.110352 Da
  • ChemSpider ID599622

More details:

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

1,3,5-Cyclohexanetricarboxylic acid, 1,3,5-trimethyl- [ACD/Index Name]
1,3,5-Trimethyl-1,3,5-cyclohexanetricarboxylic acid [ACD/IUPAC Name]
1,3,5-Trimethyl-1,3,5-cyclohexantricarbonsäure [German] [ACD/IUPAC Name]
1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
Acide 1,3,5-triméthyl-1,3,5-cyclohexanetricarboxylique [French] [ACD/IUPAC Name]
118514-35-5 [RN]
136662-41-4 [RN]
Kemp's triacid
KEMP'STRIACID
MFCD00075251

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

79410-201 [DBID]
MLS000096767 [DBID]
SMR000074082 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 364.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.0±6.0 kJ/mol
Flash Point: 188.1±24.4 °C
Index of Refraction: 1.515
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): -4.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 198.5±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  2810
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2153.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2909
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0859  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7505
   Biowin6 (MITI Non-Linear Model):   0.6078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2050
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 15.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3010 E-12 cm3/molecule-sec
      Half-Life =     1.698 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1259
      Log Koc:  3.100 

 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: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.294E+012  hours   (3.039E+011 days)
    Half-Life from Model Lake : 7.957E+013  hours   (3.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.14e-009       40.8         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 651 hr

Click to predict properties on the Chemicalize site


Advertisement