ChemSpider 2D Image | DD2064000 | C14H12O3

DD2064000

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID6220

More details:



Featured data source



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

2,2-Diphenyl-2-hydroxy acetate
2,2-Diphenyl-2-hydroxyacetic acid
200-993-2 [EINECS]
2-hydroxy-2,2-diphenylacetic acid
4-10-00-01256 (Beilstein Handbook Reference) [Beilstein]
76-93-7 [RN]
Acide hydroxy(diphényl)acétique [French] [ACD/IUPAC Name]
a-Hydroxy-a-phenylbenzeneacetic Acid
Benzeneacetic acid, α-hydroxy-α-phenyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8F6J993XXR [DBID]
12190_FLUKA [DBID]
AI3-06300 [DBID]
AIDS017651 [DBID]
AIDS-017651 [DBID]
B5194_ALDRICH [DBID]
BRN 0521402 [DBID]
ICCB1_000122 [DBID]
NSC 2830 [DBID]
NSC2830 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 409.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 215.3±23.8 °C
Index of Refraction: 1.623
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.23
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 178.3±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) =  2.24
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-008  (Modified Grain method)
    MP  (exp database):  151 deg C
    BP  (exp database):  187 @ 13 mm Hg deg C
    Subcooled liquid VP: 4.33E-007 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):  2714
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1410 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5689.8 mg/L
    Wat Sol (Exper. database match) =  1410.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7838
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3641
   Biowin6 (MITI Non-Linear Model):   0.2094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1707
 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):  5.77E-005 Pa (4.33E-007 mm Hg)
  Log Koa (Koawin est  ): 9.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.00215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2515 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.8
      Log Koc:  1.688 

 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: 2.30 (expkow database)

 Volatilization from Water:
    Henry LC:  5.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+006  hours   (6.617E+004 days)
    Half-Life from Model Lake : 1.732E+007  hours   (7.218E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0385          27.7         1000       
   Water     20.1            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 730 hr




                    

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