ChemSpider 2D Image | methyl 4-(4-formylphenoxymethyl)benzoate | C16H14O4

methyl 4-(4-formylphenoxymethyl)benzoate

  • Molecular FormulaC16H14O4
  • Average mass270.280 Da
  • Monoisotopic mass270.089203 Da
  • ChemSpider ID766691

More details:

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

124663-30-5 [RN]
4-[(4-Formylphénoxy)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
4-[(4-Formylphenoxy)methyl]-benzoic acid methyl ester
Benzoic acid, 4-[(4-formylphenoxy)methyl]-, methyl ester [ACD/Index Name]
methyl 4-(4-formylphenoxymethyl)benzoate
Methyl 4-[(4-formylphenoxy)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(4-formylphenoxy)methyl]benzoat [German] [ACD/IUPAC Name]
[124663-30-5] [RN]
4-(4-Formyl-phenoxymethyl)-benzoic acid methyl ester
4-[(4-Formylphenoxy)methyl]benzoic acid methyl ester
More...

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

MFCD01893188 [DBID]
ZINC00447268 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50869
      36/37/38 Alfa Aesar H50869
      H315-H319-H335 Alfa Aesar H50869
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50869
      Warning Alfa Aesar H50869
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50869

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 440.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 196.6±24.6 °C
Index of Refraction: 1.594
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.61
ACD/KOC (pH 5.5): 1840.57
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.61
ACD/KOC (pH 7.4): 1840.57
Polar Surface Area: 53 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 223.7±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  25.87
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   9.96E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2096
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8689
   Biowin6 (MITI Non-Linear Model):   0.8900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4582
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4310 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  438.3
      Log Koc:  2.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.608E-002  L/mol-sec
  Kb Half-Life at pH 8:     143.048  days   
  Kb Half-Life at pH 7:       3.916  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.867 (BCF = 73.66)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.664E+005  hours   (4.027E+004 days)
    Half-Life from Model Lake : 1.054E+007  hours   (4.393E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00761         8.17         1000       
   Water     12.1            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.585           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


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