ChemSpider 2D Image | AKOS B028928 | C12H14O5

AKOS B028928

  • Molecular FormulaC12H14O5
  • Average mass238.237 Da
  • Monoisotopic mass238.084122 Da
  • ChemSpider ID771437

More details:

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

(2-Éthoxy-4-formylphénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
428482-76-2 [RN]
Acetic acid, 2-(2-ethoxy-4-formylphenoxy)-, methyl ester [ACD/Index Name]
AKOS B028928
Methyl (2-ethoxy-4-formylphenoxy)acetate [ACD/IUPAC Name]
methyl 2-(2-ethoxy-4-formylphenoxy)acetate
Methyl-(2-ethoxy-4-formylphenoxy)acetat [German] [ACD/IUPAC Name]
acetic acid, (2-ethoxy-4-formylphenoxy), methyl ester
acetic acid, (2-ethoxy-4-formylphenoxy)-, methyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00454370 [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: 358.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 190.6±11.7 °C
    Index of Refraction: 1.526
    Molar Refractivity: 62.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.86
    ACD/KOC (pH 5.5): 138.14
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.86
    ACD/KOC (pH 7.4): 138.14
    Polar Surface Area: 62 Å2
    Polarizability: 24.6±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 202.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000291 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):  1796
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.722E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3568
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7190  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2733
   Biowin6 (MITI Non-Linear Model):   0.9913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0931
 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):  0.0388 Pa (0.000291 mm Hg)
  Log Koa (Koawin est  ): 8.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-005 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4702 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.55
      Log Koc:  1.192 

 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 = 0.368 (BCF = 2.333)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.607E+005  hours   (3.586E+004 days)
    Half-Life from Model Lake : 9.389E+006  hours   (3.912E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0122          7.45         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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