ChemSpider 2D Image | ONONETIN | C15H14O4

ONONETIN

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID227880

More details:






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

1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,4-Dihydroxyphényl)-2-(4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
487-49-0 [RN]
Acetophenone, 2',4'-dihydroxy-2-(p-methoxyphenyl)-
Ethanone, 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)- [ACD/Index Name]
MFCD00020119 [MDL number]
ONONETIN
[487-49-0]
1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125924 [DBID]
AIDS-125924 [DBID]
KBio2_001276 [DBID]
KBio2_003844 [DBID]
KBio2_006412 [DBID]
KBio3_002774 [DBID]
KBioGR_002057 [DBID]
KBioSS_001276 [DBID]
NSC 89759 [DBID]
NSC89759 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 066509
    • Chemical Class:

      aromatic Microsource [00212097]
    • Drug Status:

      undetermined activity Microsource [00212097]
    • Compound Source:

      Trifolium subterraneum Microsource [00212097]
    • Bio Activity:

      Ion Channels Tocris Bioscience 5143
      Naturally occurring deoxybenzoin. TRPM3 channel blocker (IC50 = 300 nM). Inhibits pregnenolone sulfate-induced intracellular Ca2+ accumulation in HEKmTRPM3 cells and dorsal root ganglia (DRG) neurons in vitro. Tocris Bioscience 5143
      Naturally occurring deoxybenzoin. TRPM3 channel blocker (IC50 = 300 nM). Inhibits pregnenolone sulfate-induced intracellular Ca2+ accumulation in HEKmTRPM3 cells and dorsal root ganglia (DRG) neurons in vitro. Tocris Bioscience 5143
      Transient Receptor Potential Channels Tocris Bioscience 5143
      TRPM Tocris Bioscience 5143
      TRPM3 blocker Tocris Bioscience 5143

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 176.9±13.6 °C
Index of Refraction: 1.621
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.52
ACD/KOC (pH 5.5): 1338.28
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 85.50
ACD/KOC (pH 7.4): 695.52
Polar Surface Area: 67 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 202.5±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  128.1
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3751.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0496
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3874
   Biowin6 (MITI Non-Linear Model):   0.2570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0857
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8101 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3711
      Log Koc:  3.569 

 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 = 0.985 (BCF = 9.655)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+009  hours   (6.135E+007 days)
    Half-Life from Model Lake : 1.606E+010  hours   (6.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       2.64e-005       1.27         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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