ChemSpider 2D Image | 4-Formyl-2-methoxyphenyl 4-methoxybenzoate | C16H14O5

4-Formyl-2-methoxyphenyl 4-methoxybenzoate

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID192823

More details:






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

4-Formyl-2-methoxyphenyl 4-methoxybenzoate [ACD/IUPAC Name]
4-Formyl-2-methoxyphenyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 4-formyl-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-Methoxy-benzoic acid 4-formyl-2-methoxy-phenyl ester
5420-38-2 [RN]
Benzoic acid, 4-methoxy-, 4-formyl-2-methoxyphenyl ester [ACD/Index Name]
(4-formyl-2-methoxyphenyl) 4-methoxybenzoate
[5420-38-2]
4-formyl-2-methoxyphenyl4-methoxybenzoate
4-METHOXY-BENZOICACID4-FORMYL-2-METHOXY-PHENYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02720448 [DBID]
A3053/0128928 [DBID]
NSC7501 [DBID]
ZINC01438891 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 286.1±16.7 °C
Index of Refraction: 1.586
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.25
ACD/KOC (pH 5.5): 1807.68
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.25
ACD/KOC (pH 7.4): 1807.68
Polar Surface Area: 62 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 232.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-007  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  46.95
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.183E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3339
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6128  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0145  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0644
   Biowin6 (MITI Non-Linear Model):   0.9515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6594
 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):  0.00133 Pa (9.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0754 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1517 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.7
      Log Koc:  2.237 

 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 = 1.551 (BCF = 35.6)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.845E+006  hours   (3.685E+005 days)
    Half-Life from Model Lake : 9.649E+007  hours   (4.02E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000945        5.56         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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