ChemSpider 2D Image | Tetrahydro-2-furanylmethyl 3-[(4-ethoxyphenoxy)methyl]benzoate | C21H24O5

Tetrahydro-2-furanylmethyl 3-[(4-ethoxyphenoxy)methyl]benzoate

  • Molecular FormulaC21H24O5
  • Average mass356.412 Da
  • Monoisotopic mass356.162384 Da
  • ChemSpider ID2214125

More details:

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

3-[(4-Éthoxyphénoxy)méthyl]benzoate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(4-ethoxyphenoxy)methyl]-, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
Tetrahydro-2-furanylmethyl 3-[(4-ethoxyphenoxy)methyl]benzoate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-3-[(4-ethoxyphenoxy)methyl]benzoat [German] [ACD/IUPAC Name]
(OXOLAN-2-YL)METHYL 3-[(4-ETHOXYPHENOXY)METHYL]BENZOATE
3-(4-Ethoxy-phenoxymethyl)-benzoic acid tetrahydro-furan-2-ylmethyl ester
OXOLAN-2-YLMETHYL 3-(4-ETHOXYPHENOXYMETHYL)BENZOATE
tetrahydrofuran-2-ylmethyl 3-[(4-ethoxyphenoxy)methyl]benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 222.8±26.0 °C
Index of Refraction: 1.552
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.41
ACD/KOC (pH 5.5): 3575.73
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.41
ACD/KOC (pH 7.4): 3575.73
Polar Surface Area: 54 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 308.3±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  0.5373
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.016E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5684
   Biowin6 (MITI Non-Linear Model):   0.3812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0122
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8261 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3458
      Log Koc:  3.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.099E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.976  days   
  Kb Half-Life at pH 7:       1.998  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.927 (BCF = 845.9)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.583E+007  hours   (2.326E+006 days)
    Half-Life from Model Lake :  6.09E+008  hours   (2.538E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000327        4.86         1000       
   Water     9.37            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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