ChemSpider 2D Image | 1,5-Dihydroxy-1,5-diphenyl-3-pentanone | C17H18O3

1,5-Dihydroxy-1,5-diphenyl-3-pentanone

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID8214333

More details:

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

1,5-Dihydroxy-1,5-diphenyl-3-pentanon [German] [ACD/IUPAC Name]
1,5-Dihydroxy-1,5-diphenyl-3-pentanone [ACD/IUPAC Name]
1,5-Dihydroxy-1,5-diphényl-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1,5-dihydroxy-1,5-diphenyl- [ACD/Index Name]
121598-90-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 246.9±23.8 °C
Index of Refraction: 1.599
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.88
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.34
ACD/KOC (pH 7.4): 197.88
Polar Surface Area: 58 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 226.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  966.5
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2347.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1993
   Biowin2 (Non-Linear Model)     :   0.9896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5094
   Biowin6 (MITI Non-Linear Model):   0.5371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3099
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2171 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.92
      Log Koc:  1.476 

 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 = -0.201 (BCF = 0.6299)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+009  hours   (5.271E+007 days)
    Half-Life from Model Lake :  1.38E+010  hours   (5.75E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000671        4            1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 650 hr

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