ChemSpider 2D Image | MFCD01847536 | C20H20O5

MFCD01847536

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID1468461

More details:

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

2-Methoxyethyl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylat [German] [ACD/IUPAC Name]
3-Benzofurancarboxylic acid, 2-methyl-5-(phenylmethoxy)-, 2-methoxyethyl ester [ACD/Index Name]
5-(Benzyloxy)-2-méthyl-1-benzofurane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
5-Benzyloxy-2-methyl-benzofuran-3-carboxylic acid 2-methoxy-ethyl ester
MFCD01847536
2-methoxyethyl 2-methyl-5-(phenylmethoxy)benzo[b]furan-3-carboxylate
2-methoxyethyl 2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxylate
2-methoxyethyl 5-(benzyloxy)-2-methylbenzofuran-3-carboxylate
300674-37-7 [RN]

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

MLS000595274 [DBID]
SMR000149797 [DBID]
ZINC02286315 [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: 447.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.4±27.3 °C
    Index of Refraction: 1.583
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4142.30
    ACD/KOC (pH 5.5): 13514.97
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4142.30
    ACD/KOC (pH 7.4): 13514.97
    Polar Surface Area: 58 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 284.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 8.08E-007 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):  1.154
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7270
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3907
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0233
 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):  0.000108 Pa (8.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0609 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7701
      Log Koc:  3.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.715 (BCF = 519.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+006  hours   (1.625E+005 days)
    Half-Life from Model Lake : 4.254E+007  hours   (1.773E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00424         3.37         1000       
   Water     10.3            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.76            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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