ChemSpider 2D Image | 2-Hydroxy-4-methylbenzoate | C8H7O3

2-Hydroxy-4-methylbenzoate

  • Molecular FormulaC8H7O3
  • Average mass151.140 Da
  • Monoisotopic mass151.040070 Da
  • ChemSpider ID3849838

  • Charge - Charge

More details:

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

2-Hydroxy-4-methylbenzoat [German] [ACD/IUPAC Name]
2-Hydroxy-4-methylbenzoate [ACD/IUPAC Name]
2-Hydroxy-4-méthylbenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-4-methyl-, ion(1-) [ACD/Index Name]
&β;-resorcylic acid
&γ;-cresotate
2-Hydroxy-4-methyl-benzoic acid
2-hydroxy-p-toluate
4-Methylsalicylate
4-Methylsalicylic acid [Wiki]
More...

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

c0705 [DBID]
ZINC00407084 [DBID]

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

Density:
Boiling Point: 315.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 158.6±21.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.79
    Log Kow (Exper. database match) =  2.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-006  (Modified Grain method)
    MP  (exp database):  177 deg C
    Subcooled liquid VP: 0.00032 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):  789.1
       log Kow used: 2.99 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1194.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-008  atm-m3/mole
   Group Method:   6.00E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (exp database)
  Log Kaw used:  -6.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0225
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7668
   Biowin6 (MITI Non-Linear Model):   0.8500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5243
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 9.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  0.000374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.0291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0111 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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: 2.99 (expkow database)

 Volatilization from Water:
    Henry LC:  1.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   4.6E+004  hours   (1917 days)
    Half-Life from Model Lake : 5.019E+005  hours   (2.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.2             7.78         1000       
   Water     19.2            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 652 hr

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