ChemSpider 2D Image | 2'-Hydroxy-3-phenylpropiophenone | C15H14O2

2'-Hydroxy-3-phenylpropiophenone

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID69498

More details:






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

1-(2-Hydroxyphenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Hydroxyphenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2-Hydroxyphényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-(2-hydroxyphenyl)-3-phenylpropan-1-one
1-Propanone, 1-(2-hydroxyphenyl)-3-phenyl- [ACD/Index Name]
222-521-4 [EINECS]
2'-Hydroxy-3-phenylpropiophenone
3516-95-8 [RN]
(3aR,5r,6aS)-octahydrocyclopenta[c]pyrrol-5-ol hydrochloride
[1256240-40-0]
More...

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

0VE7O0Z9NZ [DBID]
MFCD00002221 [DBID]
102288_ALDRICH [DBID]
CCRIS 4693 [DBID]
PubChem Substance ID 24848183 [DBID]
UNII:0VE7O0Z9NZ [DBID]
UNII-0VE7O0Z9NZ [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36167]
    • Safety:

      20/21/22 Novochemy [NC-36167]
      20/21/36/37/39 Novochemy [NC-36167]
      GHS07 Biosynth W-106689
      GHS07; GHS09 Novochemy [NC-36167]
      H315; H319; H335 Biosynth W-106689
      H332; H403 Novochemy [NC-36167]
      P261; P305+P351+P338 Biosynth W-106689
      P301+P310; P337+P313 Novochemy [NC-36167]
      R52/53 Novochemy [NC-36167]
      TBC SynQuest 2620-1-62
      Warning Biosynth W-106689
      Warning Novochemy [NC-36167]
  • Gas Chromatography
    • Retention Index (Kovats):

      2022 (estimated with error: 89) NIST Spectra mainlib_239311
      1830 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.60 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 42772827; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.H., Identification of antiarrhythmic drugs and their metabolites in urine, Arch. Toxicol., 64(3), 1990, 218-230.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 162.7±15.8 °C
Index of Refraction: 1.600
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 758.93
ACD/KOC (pH 5.5): 4007.91
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 626.18
ACD/KOC (pH 7.4): 3306.83
Polar Surface Area: 37 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 196.6±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  33.32
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  351.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-007  atm-m3/mole
   Group Method:   3.97E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -5.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2886
   Biowin6 (MITI Non-Linear Model):   0.2144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2116
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.000644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8701 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5936
      Log Koc:  3.774 

 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 = 1.670 (BCF = 46.81)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6384  hours   (266 days)
    Half-Life from Model Lake : 6.976E+004  hours   (2907 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.197           6.44         1000       
   Water     15.3            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  5.38            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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