ChemSpider 2D Image | Methyl 4-[2-(2-methylphenoxy)acetoxy]benzoate | C17H16O5

Methyl 4-[2-(2-methylphenoxy)acetoxy]benzoate

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID640804

More details:

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

4-[2-(2-Méthylphénoxy)acétoxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-(2-methylphenoxy)acetyl]oxy]-, methyl ester [ACD/Index Name]
Methyl 4-[2-(2-methylphenoxy)acetoxy]benzoate [ACD/IUPAC Name]
Methyl-4-[2-(2-methylphenoxy)acetoxy]benzoat [German] [ACD/IUPAC Name]
4-(methoxycarbonyl)phenyl 2-(2-methylphenoxy)acetate
methyl 4-(2-(o-tolyloxy)acetoxy)benzoate
methyl 4-{[(2-methylphenoxy)acetyl]oxy}benzoate

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

ZINC00148547 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 199.1±26.0 °C
Index of Refraction: 1.558
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.17
ACD/KOC (pH 5.5): 2472.99
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.17
ACD/KOC (pH 7.4): 2472.99
Polar Surface Area: 62 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 249.6±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 3.11E-005 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):  22.02
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.938E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1395
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8584
   Biowin6 (MITI Non-Linear Model):   0.8567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1690
 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):  0.00415 Pa (3.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000723 
       Octanol/air (Koa) model:  0.00069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1267 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  992.9
      Log Koc:  2.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.397E+002  L/mol-sec
  Kb Half-Life at pH 8:       1.378  hours  
  Kb Half-Life at pH 7:      13.784  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.775 (BCF = 59.5)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.196E+004  hours   (2998 days)
    Half-Life from Model Lake : 7.852E+005  hours   (3.272E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0824          8.81         1000       
   Water     13.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.503           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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