PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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




                    

Click to predict properties on the Chemicalize site






Advertisement