ChemSpider 2D Image | Diphenylacetic acid | C14H12O2

Diphenylacetic acid

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID8030

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Featured data source



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

117-34-0 [RN]
2,2-Diphenylacetic acid
204-185-0 [EINECS]
acetic acid, diphenyl-
Acide diphénylacétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-phenyl- [ACD/Index Name]
Diphenylacetic acid [ACD/IUPAC Name]
Diphenylessigsäure [German] [ACD/IUPAC Name]
α,α-Diphenylacetic acid
"2,2-DIPHENYLACETIC ACID"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

658NCZ0NKO [DBID]
MFCD00004251 [DBID]
43000_FLUKA [DBID]
84687_FLUKA [DBID]
AI3-23777 [DBID]
AIDS017625 [DBID]
AIDS-017625 [DBID]
BRN 1910978 [DBID]
D204307_ALDRICH [DBID]
NSC 120417 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 140.4±14.7 °C
Index of Refraction: 1.599
Molar Refractivity: 61.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 33.76
ACD/KOC (pH 5.5): 248.41
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.94
Polar Surface Area: 37 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 180.7±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) =  3.06
    Log Kow (Exper. database match) =  3.09
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    MP  (exp database):  147 deg C
    Subcooled liquid VP: 8.66E-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):  215.7
       log Kow used: 3.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  127 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.628 mg/L
    Wat Sol (Exper. database match) =  127.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (exp database)
  Log Kaw used:  -6.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0300
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0639  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3343
   Biowin6 (MITI Non-Linear Model):   0.2683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4236
 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):  0.0115 Pa (8.66E-005 mm Hg)
  Log Koa (Koawin est  ): 9.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0093 
       Mackay model           :  0.0204 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2269 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1031
      Log Koc:  3.013 

 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: 3.09 (expkow database)

 Volatilization from Water:
    Henry LC:  3.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+005  hours   (9955 days)
    Half-Life from Model Lake : 2.607E+006  hours   (1.086E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0613          22.9         1000       
   Water     17              360          1000       
   Soil      82.6            720          1000       
   Sediment  0.336           3.24e+003    0          
     Persistence Time: 759 hr




                    

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