ChemSpider 2D Image | 2-Ethoxy-4-formylphenyl 4-methylbenzoate | C17H16O4

2-Ethoxy-4-formylphenyl 4-methylbenzoate

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID715144

More details:

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

2-Ethoxy-4-formylphenyl 4-methylbenzoate [ACD/IUPAC Name]
2-Ethoxy-4-formylphenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
331002-74-5 [RN]
4-Méthylbenzoate de 2-éthoxy-4-formylphényle [French] [ACD/IUPAC Name]
4-Methyl-benzoic acid 2-ethoxy-4-formyl-phenyl ester
Benzoic acid, 4-methyl-, 2-ethoxy-4-formylphenyl ester [ACD/Index Name]
(2-ethoxy-4-formylphenyl) 4-methylbenzoate
2-ethoxy-4-formylphenyl4-methylbenzoate
AC1LGBK0
AGN-PC-0JWINX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00609439 [DBID]
AG-690/09288025 [DBID]
BAS 00330675 [DBID]
ZINC00333559 [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: 479.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 213.7±28.8 °C
    Index of Refraction: 1.584
    Molar Refractivity: 80.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 735.91
    ACD/KOC (pH 5.5): 3923.50
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 735.91
    ACD/KOC (pH 7.4): 3923.50
    Polar Surface Area: 53 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 241.3±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  7.333
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.642E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2576
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6004  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9655
   Biowin6 (MITI Non-Linear Model):   0.9189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2152
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 10.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8392 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  724.7
      Log Koc:  2.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.357E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.904  days   
  Kb Half-Life at pH 7:     109.039  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.289 (BCF = 194.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.564E+005  hours   (1.485E+004 days)
    Half-Life from Model Lake : 3.888E+006  hours   (1.62E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0203          7.16         1000       
   Water     11.5            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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