ChemSpider 2D Image | (2S)-2-(4-Biphenylyloxy)-3-phenylpropanoic acid | C21H18O3

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

  • Molecular FormulaC21H18O3
  • Average mass318.366 Da
  • Monoisotopic mass318.125580 Da
  • ChemSpider ID9658790
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-(4-Biphenylyloxy)-3-phenylpropanoic acid [ACD/IUPAC Name]
(2S)-2-(4-Biphenylyloxy)-3-phenylpropansäure [German] [ACD/IUPAC Name]
(2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
Acide (2S)-2-(4-biphénylyloxy)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-([1,1'-biphenyl]-4-yloxy)-, (αS)- [ACD/Index Name]
(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid
(S)-2-(Biphenyl-4-yloxy)-3-phenyl-propionic acid
?S-([1,1'-biphenyl]-4-yloxy)-benzenepropanoic acid
[862901-87-9]
862901-87-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 509.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 182.3±22.2 °C
Index of Refraction: 1.611
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 9.12
ACD/KOC (pH 5.5): 37.14
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 47 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 267.4±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 8.97E-008 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):  0.8324
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15976 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 :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1114
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0136
 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):  1.2E-005 Pa (8.97E-008 mm Hg)
  Log Koa (Koawin est  ): 13.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.251 
       Octanol/air (Koa) model:  7.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1805 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.891E+004
      Log Koc:  4.461 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.57E+006  hours   (3.154E+005 days)
    Half-Life from Model Lake : 8.258E+007  hours   (3.441E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.025           7.09         1000       
   Water     11.6            360          1000       
   Soil      67.4            720          1000       
   Sediment  21              3.24e+003    0          
     Persistence Time: 941 hr




                    

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