ChemSpider 2D Image | m-Tolylacetic Acid | C9H10O2

m-Tolylacetic Acid

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID11623

More details:

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

(3-Methylphenyl)acetic acid [ACD/IUPAC Name]
(3-Methylphenyl)essigsäure [German] [ACD/IUPAC Name]
2-(3-methylphenyl)acetic acid
210-683-9 [EINECS]
3-Methylphenylacetic acid
621-36-3 [RN]
Acide (3-méthylphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-methyl- [ACD/Index Name]
m-Tolylacetic Acid
M-Tolylacetic acid (MTAA)
More...

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

MFCD00004340 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.1056 [DBID]
NSC76090 [DBID]
T38091_ALDRICH [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: 275.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 172.7±13.9 °C
Index of Refraction: 1.546
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 17.75
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 133.2±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) =  1.98
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00219  (Modified Grain method)
    MP  (exp database):  62 deg C
    BP  (exp database):  120-123 @ 26 mm Hg deg C
    VP  (exp database):  5.93E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.138 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):  4065
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2113.3 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 :   4.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -5.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8581
   Biowin2 (Non-Linear Model)     :   0.9354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.4970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1476
 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):  18.4 Pa (0.138 mm Hg)
  Log Koa (Koawin est  ): 7.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-007 
       Octanol/air (Koa) model:  1.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-006 
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.000876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7996 E-12 cm3/molecule-sec
      Half-Life =     1.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.41
      Log Koc:  1.627 

 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: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+004  hours   (612.7 days)
    Half-Life from Model Lake : 1.605E+005  hours   (6688 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.653           26.2         1000       
   Water     26              360          1000       
   Soil      73.3            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 587 hr

Click to predict properties on the Chemicalize site


Advertisement