ChemSpider 2D Image | 2,2-Diphenylethanol | C14H14O

2,2-Diphenylethanol

  • Molecular FormulaC14H14O
  • Average mass198.260 Da
  • Monoisotopic mass198.104462 Da
  • ChemSpider ID67237

More details:






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

1883-32-5 [RN]
2,2-Diphenylethanol [ACD/IUPAC Name]
2,2-Diphenylethanol [German] [ACD/IUPAC Name]
2,2-Diphényléthanol [French] [ACD/IUPAC Name]
217-543-6 [EINECS]
Benzeneethanol, β-phenyl-
Benzeneethanol, β-phenyl- [ACD/Index Name]
Diphenylmethylcarbinol
β-phenylphenethyl alcohol
"2,2-DIPHENYL ETHANOL"
More...

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

MFCD00004729 [DBID]
196568_ALDRICH [DBID]
NSC 4574 [DBID]
NSC4574 [DBID]
T9P7UVI3QY [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1745 (estimated with error: 41) NIST Spectra mainlib_235188
    • Retention Index (Linear):

      1447 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 1883325; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri
      2783 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 1883325; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Rossner, J.; Velisek, J.; Cejpek, K.; Savel, J., Minor Strecker degradation products of phenylalanine and phenylglycine, Eur. Food Res. Technol., 212, 2001, 135-140.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 327.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 136.7±15.1 °C
Index of Refraction: 1.587
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.84
ACD/KOC (pH 5.5): 912.01
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.84
ACD/KOC (pH 7.4): 912.01
Polar Surface Area: 20 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 183.6±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-006  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    Subcooled liquid VP: 2E-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):  735.9
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -6.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1227
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8902  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.4254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 8.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.00999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7990 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1114
      Log Koc:  3.047 

 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 = 0.718 (BCF = 5.218)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+004  hours   (1474 days)
    Half-Life from Model Lake : 3.861E+005  hours   (1.609E+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       0.32            16.2         1000       
   Water     19.7            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.189           3.24e+003    0          
     Persistence Time: 661 hr




                    

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