ChemSpider 2D Image | Methyl (4-formyl-2-methoxyphenoxy)acetate | C11H12O5

Methyl (4-formyl-2-methoxyphenoxy)acetate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID770890

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

(4-Formyl-2-méthoxyphénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
79317-30-9 [RN]
Acetic acid, 2-(4-formyl-2-methoxyphenoxy)-, methyl ester [ACD/Index Name]
Methyl (4-formyl-2-methoxyphenoxy)acetate [ACD/IUPAC Name]
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
Methyl-(4-formyl-2-methoxyphenoxy)acetat [German] [ACD/IUPAC Name]
(4-Formyl-2-methoxy-phenoxy)-acetic acid methyl ester
acetic acid, (4-formyl-2-methoxyphenoxy), methyl ester
acetic acid, (4-formyl-2-methoxyphenoxy)-, methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00453601 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 187.0±11.7 °C
    Index of Refraction: 1.531
    Molar Refractivity: 57.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.10
    ACD/KOC (pH 5.5): 95.57
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 4.10
    ACD/KOC (pH 7.4): 95.57
    Polar Surface Area: 62 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 185.6±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.00058 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):  5615
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-010  atm-m3/mole
   Group Method:   1.28E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.198E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -7.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3634
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7500  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2656
   Biowin6 (MITI Non-Linear Model):   0.9911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0671
 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):  0.0773 Pa (0.00058 mm Hg)
  Log Koa (Koawin est  ): 8.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  6.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1264 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): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+006  hours   (4.612E+004 days)
    Half-Life from Model Lake : 1.208E+007  hours   (5.032E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0103          8.81         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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