ChemSpider 2D Image | 4'-Hydroxydeoxybenzoin | C14H12O2

4'-Hydroxydeoxybenzoin

  • Molecular FormulaC14H12O2
  • Average mass212.244 Da
  • Monoisotopic mass212.083725 Da
  • ChemSpider ID68131

More details:

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

1-(4-hydroxyphenyl)-2-phenylethan-1-one
1-(4-Hydroxyphenyl)-2-phenylethanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-2-phenylethanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-2-phényléthanone [French] [ACD/IUPAC Name]
219-654-5 [EINECS]
2491-32-9 [RN]
4'-Hydroxy-2-phenylacetophenone
4'-Hydroxydeoxybenzoin
Acetophenone, 4'-hydroxy-2-phenyl-
BENZYL 4-HYDROXYPHENYL KETONE
More...

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

MFCD00002360 [DBID]
B23077_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge3_000426 [DBID]
NSC60474 [DBID]
ZINC00134606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 172.2±14.4 °C
Index of Refraction: 1.613
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.01
ACD/KOC (pH 5.5): 1243.96
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 124.50
ACD/KOC (pH 7.4): 1046.32
Polar Surface Area: 37 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 180.1±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-006  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  478.7
       log Kow used: 2.90 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6700 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1133.9 mg/L
    Wat Sol (Exper. database match) =  6700.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.398E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -8.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2809
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2376
 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):  0.00433 Pa (3.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000692 
       Octanol/air (Koa) model:  0.0579 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0244 
       Mackay model           :  0.0525 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0664 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 0.694 (BCF = 4.942)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+007  hours   (4.313E+005 days)
    Half-Life from Model Lake : 1.129E+008  hours   (4.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000655        7.12         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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