ChemSpider 2D Image | 2,4,5-Trimethylbenzoic acid | C10H12O2

2,4,5-Trimethylbenzoic acid

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID10263

More details:






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

2,4,5-TRIMETHYL BENZOIC ACID
2,4,5-Trimethylbenzoesäure [German] [ACD/IUPAC Name]
2,4,5-Trimethylbenzoic acid [ACD/IUPAC Name]
528-90-5 [RN]
Acide 2,4,5-triméthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,4,5-trimethyl- [ACD/Index Name]
"2,4,5-TRIMETHYLBENZOIC ACID"
[528-90-5] [RN]
2,4, 5-Trimethylbenzoic acid
2,4,5-TRIMETHYL BEZOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00075863 [DBID]
526444_ALDRICH [DBID]
BRN 2084752 [DBID]
CCRIS 4693 [DBID]
NSC 147400 [DBID]
NSC147400 [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: 303.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 140.8±13.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 9.26
    ACD/KOC (pH 5.5): 74.38
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.96
    Polar Surface Area: 37 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 150.8±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) =  3.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  297.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  83.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000109  (Modified Grain method)
        MP  (exp database):  152.5 deg C
        Subcooled liquid VP: 0.00217 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):  127.5
           log Kow used: 3.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  241.16 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 :   1.46E-007  atm-m3/mole
       Group Method:   5.60E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.847E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.17  (KowWin est)
      Log Kaw used:  -5.224  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.394
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0102
       Biowin2 (Non-Linear Model)     :   0.9921
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6996  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4130  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7414
       Biowin6 (MITI Non-Linear Model):   0.8009
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2045
     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):  0.289 Pa (0.00217 mm Hg)
      Log Koa (Koawin est  ): 8.394
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.04E-005 
           Octanol/air (Koa) model:  6.08E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000374 
           Mackay model           :  0.000829 
           Octanol/air (Koa) model:  0.00484 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.9597 E-12 cm3/molecule-sec
          Half-Life =     1.537 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.442 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  64.16
          Log Koc:  1.807 
    
     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: 3.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.6E-008 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  1.34E+004  hours   (558.3 days)
        Half-Life from Model Lake : 1.463E+005  hours   (6095 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.43  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.29  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       0.297           36.9         1000       
       Water     14.1            900          1000       
       Soil      85.1            1.8e+003     1000       
       Sediment  0.471           8.1e+003     0          
         Persistence Time: 1.51e+003 hr
    
    
    
    
                        

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