ChemSpider 2D Image | Methyl {2-[(2-methylphenoxy)methyl]phenyl}(oxo)acetate | C17H16O4

Methyl {2-[(2-methylphenoxy)methyl]phenyl}(oxo)acetate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID10007597

More details:

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

{2-[(2-Méthylphénoxy)méthyl]phényl}(oxo)acétate de méthyle [French] [ACD/IUPAC Name]
143211-10-3 [RN]
Benzeneacetic acid, 2-[(2-methylphenoxy)methyl]-α-oxo-, methyl ester [ACD/Index Name]
Methyl {2-[(2-methylphenoxy)methyl]phenyl}(oxo)acetate [ACD/IUPAC Name]
methyl 2-oxo-2-(2-((o-tolyloxy)methyl)phenyl)acetate
Methyl-{2-[(2-methylphenoxy)methyl]phenyl}(oxo)acetat [German] [ACD/IUPAC Name]
[143211-10-3] [RN]
2-(2-methyl phenoxymethyl)Methyl phenylglyoxylate
BENZENEACETICACID, 2-[(2-METHYLPHENOXY)METHYL]-A-OXO-, METHYL ESTER
METHYL 2-(2-METHYLPHENOXYMETHYL)PHENYLGLYOXYLATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 425.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 188.1±25.4 °C
Index of Refraction: 1.564
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.41
ACD/KOC (pH 5.5): 1300.90
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.41
ACD/KOC (pH 7.4): 1300.90
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 241.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  8.18
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.259E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9730
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4572
   Biowin6 (MITI Non-Linear Model):   0.3208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0362
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.0557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8286 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  926.3
      Log Koc:  2.967 

 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 = 2.246 (BCF = 176.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+006  hours   (5.65E+004 days)
    Half-Life from Model Lake : 1.479E+007  hours   (6.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00552         6.97         1000       
   Water     11.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.78            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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