ChemSpider 2D Image | 1-(2,6-Dihydroxyphenyl)-5-phenyl-1-pentanone | C17H18O3

1-(2,6-Dihydroxyphenyl)-5-phenyl-1-pentanone

  • Molecular FormulaC17H18O3
  • Average mass270.323 Da
  • Monoisotopic mass270.125580 Da
  • ChemSpider ID171074

More details:

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

1-(2,6-Dihydroxyphenyl)-5-phenyl-1-pentanon [German] [ACD/IUPAC Name]
1-(2,6-Dihydroxyphenyl)-5-phenyl-1-pentanone [ACD/IUPAC Name]
1-(2,6-Dihydroxyphényl)-5-phényl-1-pentanone [French] [ACD/IUPAC Name]
1-Pentanone, 1-(2,6-dihydroxyphenyl)-5-phenyl- [ACD/Index Name]
1-(2,6-DIHYDROXYPHENYL)-5-PHENYLPENTAN-1-ONE
152110-12-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456303/
Knerachelin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±22.4 °C
Index of Refraction: 1.604
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2313.34
ACD/KOC (pH 5.5): 8879.81
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1249.03
ACD/KOC (pH 7.4): 4794.42
Polar Surface Area: 58 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 228.0±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  1.538
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-008  atm-m3/mole
   Group Method:   9.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -5.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3124
   Biowin6 (MITI Non-Linear Model):   0.2070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0166
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.0532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.81 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1839 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.339E+004
      Log Koc:  4.524 

 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 = 2.655 (BCF = 452.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.027E+004  hours   (1261 days)
    Half-Life from Model Lake : 3.304E+005  hours   (1.377E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0294          1.23         1000       
   Water     7.53            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  43.7            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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