ChemSpider 2D Image | 2-Ethoxy-4-formylphenyl 4-methoxybenzoate | C17H16O5

2-Ethoxy-4-formylphenyl 4-methoxybenzoate

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID831635

More details:






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

2-Ethoxy-4-formylphenyl 4-methoxybenzoate [ACD/IUPAC Name]
2-Ethoxy-4-formylphenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 2-éthoxy-4-formylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-ethoxy-4-formylphenyl ester [ACD/Index Name]
(2-ethoxy-4-formylphenyl) 4-methoxybenzoate
2-ethoxy-4-formylphenyl4-methoxybenzoate
443729-96-2 [RN]
4-Methoxy-benzoic acid 2-ethoxy-4-formyl-phenyl ester

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

MFCD03217387 [DBID]
A3064/0129503 [DBID]
ZINC00565983 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 285.2±16.7 °C
Index of Refraction: 1.578
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 461.57
ACD/KOC (pH 5.5): 2809.75
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 461.57
ACD/KOC (pH 7.4): 2809.75
Polar Surface Area: 62 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 249.0±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.21E-006 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):  14.82
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.332E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3272
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0721
   Biowin6 (MITI Non-Linear Model):   0.9526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6854
 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):  0.000695 Pa (5.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4955 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.5
      Log Koc:  2.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.519E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.279  days   
  Kb Half-Life at pH 7:      52.794  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.930 (BCF = 85.03)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.809E+006  hours   (2.837E+005 days)
    Half-Life from Model Lake : 7.429E+007  hours   (3.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00131         4.98         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.691           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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