ChemSpider 2D Image | (2S)-2-(4-Ethylphenoxy)-3-phenylpropanoic acid | C17H18O3

(2S)-2-(4-Ethylphenoxy)-3-phenylpropanoic acid

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID9325014
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(4-Ethylphenoxy)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-(4-Ethylphenoxy)-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-(4-éthylphénoxy)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(4-ethylphenoxy)-, (αS)- [ACD/Index Name]
(S)-2-(4-Ethyl-phenoxy)-3-phenyl-propionic acid
CHEMBL191060
GRR

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 155.2±18.9 °C
Index of Refraction: 1.576
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.38
ACD/KOC (pH 5.5): 14.66
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 235.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-007  (Modified Grain method)
    Subcooled liquid VP: 6.44E-006 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):  6.587
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1146 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0609
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7806  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7882  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1966
   Biowin6 (MITI Non-Linear Model):   0.1121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0712
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  0.0706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7308 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2395
      Log Koc:  3.379 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.66E+005  hours   (1.525E+004 days)
    Half-Life from Model Lake : 3.993E+006  hours   (1.664E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0452          5.74         1000       
   Water     15.4            360          1000       
   Soil      78.8            720          1000       
   Sediment  5.77            3.24e+003    0          
     Persistence Time: 780 hr




                    

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