ChemSpider 2D Image | diphenylpropionic acid | C15H14O2

diphenylpropionic acid

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID71976

More details:






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

2,2-Diphenylpropanoic acid [ACD/IUPAC Name]
2,2-Diphenylpropansäure [German] [ACD/IUPAC Name]
2,2-DIPHENYLPROPIONIC ACID
226-924-6 [EINECS]
5558-66-7 [RN]
Acide 2,2-diphénylpropanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-methyl-α-phenyl- [ACD/Index Name]
diphenylpropionic acid
"2,2-DIPHENYLPROPANOIC ACID"
"A,A-DIPHENYLPROPIONIC ACID"
More...

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

MFCD00004189 [DBID]
D211605_ALDRICH [DBID]
NSC 82164 [DBID]
NSC82164 [DBID]
TimTec1_001967 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 300.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 149.5±15.2 °C
Index of Refraction: 1.583
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 39.97
ACD/KOC (pH 5.5): 289.44
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.64
Polar Surface Area: 37 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 197.3±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) =  3.52
    Log Kow (Exper. database match) =  2.69
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    MP  (exp database):  176 deg C
    Subcooled liquid VP: 5.9E-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):  399.1
       log Kow used: 2.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.02 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 :   4.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (exp database)
  Log Kaw used:  -6.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7848
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8956  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7632  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.2223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0911
 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):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.000621 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.0473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2788 E-12 cm3/molecule-sec
      Half-Life =     1.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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: 2.69 (expkow database)

 Volatilization from Water:
    Henry LC:  4.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+005  hours   (7742 days)
    Half-Life from Model Lake : 2.027E+006  hours   (8.446E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.0851          27.7         1000       
   Water     18.1            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 743 hr




                    

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