ChemSpider 2D Image | 2-Methylbenzoic acid | C8H8O2

2-Methylbenzoic acid

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID8070

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

2-Methyl Benzoic acid
2-Methylbenzoesäure [German] [ACD/IUPAC Name]
2-Methylbenzoic acid [ACD/IUPAC Name] [Wiki]
Acide 2-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl- [ACD/Index Name]
ortho methyl benzoic acid
o-Toluate
o-Toluic acid
Toluenecarboxylic acid
toluic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-131/40195545 [DBID]
AI3-15625 [DBID]
AIDS018011 [DBID]
AIDS-018011 [DBID]
bmse000557 [DBID]
BRN 1072103 [DBID]
C07215 [DBID]
CHEBI:36632 [DBID]
MFCD00002477 [DBID]
NCGC00090891-01 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 260.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 118.8±13.4 °C
Index of Refraction: 1.556
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.61
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 118.2±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) =  2.08
    Log Kow (Exper. database match) =  2.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00285  (Modified Grain method)
    MP  (exp database):  103.7 deg C
    BP  (exp database):  259 deg C
    VP  (exp database):  6.57E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00394 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  688.7
       log Kow used: 2.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1180 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2247.3 mg/L
    Wat Sol (Exper. database match) =  1180.00
       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 :   1.20E-007  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.413E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (exp database)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9143
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7584
   Biowin6 (MITI Non-Linear Model):   0.8615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3482
 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):  0.525 Pa (0.00394 mm Hg)
  Log Koa (Koawin est  ): 7.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5408 E-12 cm3/molecule-sec
      Half-Life =     4.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.96
      Log Koc:  1.379 

 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: 2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.4E+004  hours   (583.3 days)
    Half-Life from Model Lake : 1.528E+005  hours   (6368 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.714           101          1000       
   Water     20.3            360          1000       
   Soil      78.9            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 679 hr




                    

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