ChemSpider 2D Image | Methyl 4-[(5-formyl-2-methoxybenzyl)oxy]benzoate | C17H16O5

Methyl 4-[(5-formyl-2-methoxybenzyl)oxy]benzoate

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID808718

More details:

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

4-[(5-Formyl-2-méthoxybenzyl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(5-formyl-2-methoxyphenyl)methoxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(5-formyl-2-methoxybenzyl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(5-formyl-2-methoxybenzyl)oxy]benzoat [German] [ACD/IUPAC Name]
374698-56-3 [RN]
4-(5-Formyl-2-methoxy-benzyloxy)-benzoic acid methyl ester
AC1LIAC7
AGN-PC-0JY639
BB_NC-0270
BBL028940
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00517398 [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: 467.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 259.8±15.3 °C
    Index of Refraction: 1.582
    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: 3.41
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 296.24
    ACD/KOC (pH 5.5): 2045.54
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 296.24
    ACD/KOC (pH 7.4): 2045.54
    Polar Surface Area: 62 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 247.7±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) =  3.41

 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 :   2.44E-011  atm-m3/mole
   Group Method:   8.10E-010  atm-m3/mole
 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:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.411
      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)    :   0.9669
   Biowin6 (MITI Non-Linear Model):   0.9203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6520
 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  ): 12.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1588 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.278 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 :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 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:  8.1E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.253E+006  hours   (5.219E+004 days)
    Half-Life from Model Lake : 1.366E+007  hours   (5.694E+005 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       0.00696         6.55         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.698           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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