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Search term: ZHFDAQCVGOFONE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1,5-Dihydroxy-1,5-di(2-quinolinyl)-3-pentanone | C23H20N2O3

1,5-Dihydroxy-1,5-di(2-quinolinyl)-3-pentanone

  • Molecular FormulaC23H20N2O3
  • Average mass372.417 Da
  • Monoisotopic mass372.147400 Da
  • ChemSpider ID2376057

More details:

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

1,5-Di(2-chinolinyl)-1,5-dihydroxy-3-pentanon [German] [ACD/IUPAC Name]
1,5-Dihydroxy-1,5-di(2-quinoléinyl)-3-pentanone [French] [ACD/IUPAC Name]
1,5-Dihydroxy-1,5-di(2-quinolinyl)-3-pentanone [ACD/IUPAC Name]
3-Pentanone, 1,5-dihydroxy-1,5-di-2-quinolinyl- [ACD/Index Name]
(1S,5R)-1,5-dihydroxy-1,5-di(quinolin-2-yl)pentan-3-one
1,5-dihydroxy-1,5-di(quinolin-2-yl)pentan-3-one
26165-35-5 [RN]
AC1MK1JV
AGN-PC-0K0NUE
MCULE-8154434219
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 324.7±30.1 °C
    Index of Refraction: 1.705
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.32
    ACD/KOC (pH 5.5): 196.32
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.58
    ACD/KOC (pH 7.4): 200.91
    Polar Surface Area: 83 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 68.3±3.0 dyne/cm
    Molar Volume: 280.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-015  (Modified Grain method)
    Subcooled liquid VP: 3.55E-013 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):  10.37
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.899E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -18.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.3782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2221
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3173
 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):  4.73E-011 Pa (3.55E-013 mm Hg)
  Log Koa (Koawin est  ): 20.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E+004 
       Octanol/air (Koa) model:  2.99E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0064 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3690
      Log Koc:  3.567 

 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 = 0.030 (BCF = 1.071)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.112E+016  hours   (3.797E+015 days)
    Half-Life from Model Lake :  9.94E+017  hours   (4.142E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.28e-007       2.33         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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