ChemSpider 2D Image | Methyl m-Cresotinate | C9H10O3

Methyl m-Cresotinate

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID70769

More details:






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

225-117-6 [EINECS]
2-Hydroxy-4-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
4670-56-8 [RN]
Benzoic acid, 2-hydroxy-4-methyl-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-4-methylbenzoate [ACD/IUPAC Name]
Methyl 4-Methylsalicylate
Methyl m-Cresotinate
Methyl-2-hydroxy-4-methylbenzoat [German] [ACD/IUPAC Name]
Methyl-4-Methyl Salicylate
MFCD00020130 [MDL number]
More...

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

AI3-24211 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 241.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 97.8±14.5 °C
Index of Refraction: 1.542
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.32
ACD/KOC (pH 5.5): 962.37
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.97
ACD/KOC (pH 7.4): 959.14
Polar Surface Area: 47 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 142.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    MP  (exp database):  27.5 deg C
    BP  (exp database):  243 deg C
    Subcooled liquid VP: 0.0164 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):  496.5
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1384.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-006  atm-m3/mole
   Group Method:   2.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.870E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -3.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6922
   Biowin6 (MITI Non-Linear Model):   0.7941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 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):  2.19 Pa (0.0164 mm Hg)
  Log Koa (Koawin est  ): 6.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  1.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4461 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.6
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.031E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.081  years  
  Kb Half-Life at pH 7:      10.812  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.726 (BCF = 53.23)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      151.7  hours   (6.319 days)
    Half-Life from Model Lake :       1763  hours   (73.44 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.04  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.841           9.02         1000       
   Water     24.8            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.551           3.24e+003    0          
     Persistence Time: 461 hr




                    

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