ChemSpider 2D Image | 2,3,5,6-Tetramethylbenzoic acid | C11H14O2

2,3,5,6-Tetramethylbenzoic acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID16507

More details:

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

2,3,5,6-Tetramethylbenzoesäure [German] [ACD/IUPAC Name]
2,3,5,6-Tetramethylbenzoic acid [ACD/IUPAC Name]
220-015-8 [EINECS]
2604-45-7 [RN]
Acide 2,3,5,6-tétraméthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,5,6-tetramethyl- [ACD/Index Name]
MFCD00013981 [MDL number]
2 3 5 6-TETRAMETHYLBENZOIC ACID 98
2,3,5, 6-Tetramethylbenzoic acid
2,3,5,6-Tetramethyl-benzoic acid
More...

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

565016_ALDRICH [DBID]
BAS 00498367 [DBID]
BRN 2328778 [DBID]
NSC 409541 [DBID]
NSC409541 [DBID]
TimTec1_001603 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 310.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 145.5±13.9 °C
Index of Refraction: 1.541
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 12.68
ACD/KOC (pH 5.5): 68.22
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 37 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 167.1±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  165.4
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.082 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 :   1.61E-007  atm-m3/mole
   Group Method:   6.00E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0582
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7329
   Biowin6 (MITI Non-Linear Model):   0.7639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4809
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5118 E-12 cm3/molecule-sec
      Half-Life =     1.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.035 

 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: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.303E+004  hours   (542.9 days)
    Half-Life from Model Lake : 1.422E+005  hours   (5927 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.323           39.4         1000       
   Water     14.9            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.31            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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