ChemSpider 2D Image | 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione | C16H14O3

1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID643768

More details:

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

1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propandion [German] [ACD/IUPAC Name]
1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione [ACD/IUPAC Name]
1-(2-Hydroxy-5-méthylphényl)-3-phényl-1,3-propanedione [French] [ACD/IUPAC Name]
1-(2-hydroxy-5-methylphenyl)-3-phenylpropane-1,3-dione
1,3-Propanedione, 1-(2-hydroxy-5-methylphenyl)-3-phenyl- [ACD/Index Name]
29976-82-7 [RN]
MFCD00209591 [MDL number]
[29976-82-7] [RN]
1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propaned
2-(2-hydroxy-5-methylbenzoyl)acetophenone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

417408_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±22.4 °C
Index of Refraction: 1.602
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.96
ACD/KOC (pH 5.5): 2289.71
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 315.18
ACD/KOC (pH 7.4): 2079.96
Polar Surface Area: 54 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 211.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-007  (Modified Grain method)
    Subcooled liquid VP: 2.07E-006 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):  115.3
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4055.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9387
   Biowin2 (Non-Linear Model)     :   0.8553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.2764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7580
 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):  0.000276 Pa (2.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.282 
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8214 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.6
      Log Koc:  2.954 

 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 = 1.046 (BCF = 11.12)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.94E+006  hours   (2.058E+005 days)
    Half-Life from Model Lake : 5.389E+007  hours   (2.245E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00205         6.45         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.62            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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