ChemSpider 2D Image | (+)-2-(4-biphenyl)propionic acid | C15H14O2

(+)-2-(4-biphenyl)propionic acid

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID394942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-2-(4-biphenyl)propionic acid
(2S)-2-(4-Biphenylyl)propanoic acid [ACD/IUPAC Name]
(2S)-2-(4-Biphenylyl)propansäure [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-acetic acid, α-methyl-, (αS)- [ACD/Index Name]
10532-14-6 [RN]
Acide (2S)-2-(4-biphénylyl)propanoïque [French] [ACD/IUPAC Name]
(2S)-2-(4-phenylphenyl)propanoic acid
(2S)-2-(4-phenylphenyl)propionic acid
2-(1,1'-BIPHENYL-4-YL)PROPANOIC ACID
2-(4-BIPHENYL)PROPIONIC ACID, (+)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4ZV1V9C3W [DBID]
UNII:E4ZV1V9C3W [DBID]
UNII-E4ZV1V9C3W [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: 388.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 285.1±17.2 °C
Index of Refraction: 1.582
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 24.77
ACD/KOC (pH 5.5): 158.94
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.57
Polar Surface Area: 37 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 199.4±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  65.37
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.598 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 :   4.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8953
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8432  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2847
   Biowin6 (MITI Non-Linear Model):   0.1811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2212
 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):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6059 E-12 cm3/molecule-sec
      Half-Life =     1.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.223 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+005  hours   (8137 days)
    Half-Life from Model Lake :  2.13E+006  hours   (8.877E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.0776          26.7         1000       
   Water     16.4            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.91            3.24e+003    0          
     Persistence Time: 767 hr

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