ChemSpider 2D Image | Methyl 4-(benzyloxy)-3-methoxybenzoate | C16H16O4

Methyl 4-(benzyloxy)-3-methoxybenzoate

  • Molecular FormulaC16H16O4
  • Average mass272.296 Da
  • Monoisotopic mass272.104858 Da
  • ChemSpider ID4236471

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

4-(Benzyloxy)-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
4-Benzyloxy-3-methoxy-benzoic acid methyl ester
56441-97-5 [RN]
Benzoic acid, 3-methoxy-4-(phenylmethoxy)-, methyl ester [ACD/Index Name]
Methyl 4-(benzyloxy)-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-(benzyloxy)-3-methoxybenzoat [German] [ACD/IUPAC Name]
[56441-97-5] [RN]
4-benzyloxy-3-methoxybenzoic acid methyl ester
AC1NMYGL
AGN-PC-0LLWYE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 400.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 176.6±24.6 °C
    Index of Refraction: 1.556
    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: 3.72
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 231.96
    ACD/KOC (pH 5.5): 1716.97
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.96
    ACD/KOC (pH 7.4): 1716.97
    Polar Surface Area: 45 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 236.0±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) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  367.34  (Adapted Stein & Brown method)
        Melting Pt (deg C):  121.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.67E-006  (Modified Grain method)
        Subcooled liquid VP: 5.1E-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):  34.05
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.682 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.81E-009  atm-m3/mole
       Group Method:   1.54E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.966E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -6.397  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.577
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1840
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6434  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8430  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6471
       Biowin6 (MITI Non-Linear Model):   0.6528
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6522
     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):  0.0068 Pa (5.1E-005 mm Hg)
      Log Koa (Koawin est  ): 9.577
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000441 
           Octanol/air (Koa) model:  0.000927 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0157 
           Mackay model           :  0.0341 
           Octanol/air (Koa) model:  0.069 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.5658 E-12 cm3/molecule-sec
          Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.307 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0249 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1613
          Log Koc:  3.208 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.106E-003  L/mol-sec
      Kb Half-Life at pH 8:       2.710  years  
      Kb Half-Life at pH 7:      27.095  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.749 (BCF = 56.15)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.54E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       6275  hours   (261.5 days)
        Half-Life from Model Lake :  6.86E+004  hours   (2858 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.37            14.6         1000       
       Water     16.7            900          1000       
       Soil      82.4            1.8e+003     1000       
       Sediment  0.572           8.1e+003     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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