ChemSpider 2D Image | 3,5-Dimethylbenzoic acid | C9H10O2

3,5-Dimethylbenzoic acid

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID9929

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

3,5-Dimethyl benzoic acid
3,5-Dimethylbenzoesäure [German] [ACD/IUPAC Name]
3,5-Dimethylbenzoic acid [ACD/IUPAC Name]
499-06-9 [RN]
Acide 3,5-diméthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-dimethyl- [ACD/Index Name]
[499-06-9]
207-876-5 [EINECS]
3, 5-Dimethylbenzoic acid
3,5-DiMethyl-Benzoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39600_FLUKA [DBID]
AB-131/40207591 [DBID]
BRN 1072182 [DBID]
D149608_ALDRICH [DBID]
MFCD00002525 [DBID]
NSC 37562 [DBID]
NSC37562 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 277.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 128.2±13.4 °C
Index of Refraction: 1.550
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 4.69
ACD/KOC (pH 5.5): 48.52
ACD/LogD (pH 7.4): -0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 134.5±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)
    MP  (exp database):  171.1 deg C
    Subcooled liquid VP: 0.00486 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):  220.7
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.17 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 :   1.32E-007  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -5.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9622
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7499
   Biowin6 (MITI Non-Linear Model):   0.8334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0718
 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):  0.648 Pa (0.00486 mm Hg)
  Log Koa (Koawin est  ): 8.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-006 
       Octanol/air (Koa) model:  4.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000167 
       Mackay model           :  0.00037 
       Octanol/air (Koa) model:  0.00339 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4173 E-12 cm3/molecule-sec
      Half-Life =     2.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.01
      Log Koc:  1.580 

 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: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.372E+004  hours   (571.7 days)
    Half-Life from Model Lake : 1.498E+005  hours   (6241 days)

 Removal In Wastewater Treatment:
    Total removal:               5.45  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.692           58.1         1000       
   Water     18.7            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.296           3.24e+003    0          
     Persistence Time: 679 hr




                    

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