ChemSpider 2D Image | Methyl (4-formylphenoxy)acetate | C10H10O4

Methyl (4-formylphenoxy)acetate

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID663251

More details:

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

(4-Formylphénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
73620-18-5 [RN]
Acetic acid, 2-(4-formylphenoxy)-, methyl ester [ACD/Index Name]
Methyl (4-formylphenoxy)acetate [ACD/IUPAC Name]
methyl 2-(4-formylphenoxy)acetate
Methyl-(4-formylphenoxy)acetat [German] [ACD/IUPAC Name]
(4-Formyl-phenoxy)-acetic acid methyl ester
[73620-18-5] [RN]
2-(4-formylphenoxy)Acetic acid methyl ester
4-(Methoxycarbonylmethoxy)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00463122 [DBID]
A0496/0023044 [DBID]
CCRIS 4693 [DBID]
ZINC00221358 [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: 315.2±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.6±3.0 kJ/mol
    Flash Point: 139.2±21.0 °C
    Index of Refraction: 1.540
    Molar Refractivity: 50.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.80
    ACD/KOC (pH 5.5): 137.23
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.80
    ACD/KOC (pH 7.4): 137.23
    Polar Surface Area: 53 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 161.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  3414
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4827.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   1.58E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.233E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2458
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8744  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1675
   Biowin6 (MITI Non-Linear Model):   0.9874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8732
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 7.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  9.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.000765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9432 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.6
      Log Koc:  1.065 

 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 = 0.325 (BCF = 2.115)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.089E+004  hours   (2537 days)
    Half-Life from Model Lake : 6.644E+005  hours   (2.768E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.23            9.9          1000       
   Water     33              360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 558 hr

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