ChemSpider 2D Image | Ethyl 3-[4-(benzyloxy)phenyl]propanoate | C18H20O3

Ethyl 3-[4-(benzyloxy)phenyl]propanoate

  • Molecular FormulaC18H20O3
  • Average mass284.350 Da
  • Monoisotopic mass284.141235 Da
  • ChemSpider ID490185

More details:

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

3-[4-(Benzyloxy)phényl]propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-(phenylmethoxy)-, ethyl ester [ACD/Index Name]
Benzenepropanoic acid, 4-benzyloxy-, ethyl ester
Ethyl 3-[4-(benzyloxy)phenyl]propanoate [ACD/IUPAC Name]
Ethyl-3-[4-(benzyloxy)phenyl]propanoat [German] [ACD/IUPAC Name]
186895-45-4 [RN]
ETHYL3-[4-(BENZYLOXY)PHENYL]PROPANOATE
MFCD01570265 [MDL number]

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

ZINC00160759 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 170.9±17.8 °C
Index of Refraction: 1.549
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1394.61
ACD/KOC (pH 5.5): 6200.09
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1394.61
ACD/KOC (pH 7.4): 6200.09
Polar Surface Area: 36 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  1.087
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-007  atm-m3/mole
   Group Method:   4.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -5.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1010
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4670
   Biowin6 (MITI Non-Linear Model):   0.4492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3885
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.00357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9078 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.364E+004
      Log Koc:  4.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.043E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.743  days   
  Kb Half-Life at pH 7:       2.731  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.023E+004  hours   (843.1 days)
    Half-Life from Model Lake : 2.209E+005  hours   (9203 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.125           6.43         1000       
   Water     11.3            900          1000       
   Soil      70.1            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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