ChemSpider 2D Image | Ethyl 8-(2-methoxyphenyl)-8-oxooctanoate | C17H24O4

Ethyl 8-(2-methoxyphenyl)-8-oxooctanoate

  • Molecular FormulaC17H24O4
  • Average mass292.370 Da
  • Monoisotopic mass292.167450 Da
  • ChemSpider ID9154411

More details:

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

8-(2-Méthoxyphényl)-8-oxooctanoate d'éthyle [French] [ACD/IUPAC Name]
Benzeneoctanoic acid, 2-methoxy-η-oxo-, ethyl ester [ACD/Index Name]
Ethyl 8-(2-methoxyphenyl)-8-oxooctanoate [ACD/IUPAC Name]
Ethyl-8-(2-methoxyphenyl)-8-oxooctanoat [German] [ACD/IUPAC Name]
898752-76-6 [RN]
ETHYL8-(2-METHOXYPHENYL)-8-OXOOCTANOATE
MFCD01320261 [MDL number]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 401.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 174.4±23.2 °C
Index of Refraction: 1.495
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 427.00
ACD/KOC (pH 5.5): 2657.46
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 427.00
ACD/KOC (pH 7.4): 2657.46
Polar Surface Area: 53 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 280.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-006  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  3.244
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-009  atm-m3/mole
   Group Method:   2.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -6.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9213
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8786
   Biowin6 (MITI Non-Linear Model):   0.9014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4351
 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):  0.00445 Pa (3.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.0138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0315 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  690.7
      Log Koc:  2.839 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.726 (BCF = 53.22)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.821E+004  hours   (1592 days)
    Half-Life from Model Lake :  4.17E+005  hours   (1.738E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.114           8.01         1000       
   Water     12.8            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  5.26            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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