ChemSpider 2D Image | Paeonol | C9H10O3

Paeonol

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID10621

More details:






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

1-(2-Hydroxy-4-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-4-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2-Hydroxy-4-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2-Acetyl-5-methoxy-phenol
2'-hydroxy-4'-methoxyacetophenone
2-Hydroxy-4-methoxyacetophenone
4-Methoxy-2-hydroxyacetophenone
Acetophenone, 2'-hydroxy-4'-methoxy-
Ethanone, 1- (2-hydroxy-4-methoxyphenyl)-
Ethanone, 1-(2-hydroxy-4-methoxyphenyl)- [ACD/Index Name]
More...

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

AI3-10581 [DBID]
AIDS002237 [DBID]
AIDS-002237 [DBID]
BRN 1282794 [DBID]
C10712 [DBID]
CBiol_000986 [DBID]
H35803_ALDRICH [DBID]
HSDB 2681 [DBID]
ICCB4_000282 [DBID]
KBio3_002432 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13691]
    • Safety:

      20/21/22 Novochemy [NC-13691]
      20/21/22 36/37/38 LKT Labs [P0219]
      20/21/36/37/39 Novochemy [NC-13691]
      22-36/37/38 Alfa Aesar B22173
      26-36/37 Alfa Aesar B22173
      GHS07 Biosynth Q-100626
      GHS07; GHS09 Novochemy [NC-13691]
      H302 H312 H315 H319 H332 H335 LKT Labs [P0219]
      H302; H312; H315; H319; H332; H335 Biosynth Q-100626
      H302-H315-H319-H335 Alfa Aesar B22173
      H332; H403 Novochemy [NC-13691]
      Harmful/Irritant/Keep Cold SynQuest 2620-1-Z1, 74187
      None LKT Labs [P0219]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100626
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22173
      P332+P313; P305+P351+P338 Novochemy [NC-13691]
      R52/53 Novochemy [NC-13691]
      Warning Alfa Aesar B22173
      Warning Biosynth Q-100626
      Warning Novochemy [NC-13691]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22173
      Xn LKT Labs [P0219]
    • Target Organs:

      MAO inhibitor TargetMol T2900
    • Chemical Class:

      aromatic Microsource [01601021]
    • Drug Status:

      experimental Microsource [01601021]
    • Compound Source:

      Paeonia montan, Xanthorrhoea spp Microsource [01601021]
    • Bio Activity:

      MAO-A;MAO-B TargetMol T2900
      Metabolism TargetMol T2900
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 89) NIST Spectra mainlib_352930, replib_29606, replib_235299
    • Retention Index (Normal Alkane):

      1433 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; End time: 999 min; CAS no: 552410; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fuhita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(10), 2004, 511-513., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; End time: 999 min; CAS no: 552410; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fujita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(11), 2004, 511-513.) NIST Spectra nist ri
      2300 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 552410; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
      2306 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 552410; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
    • Retention Index (Linear):

      1470.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 552410; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1463.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 552410; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      1438 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 552410; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Papandreou, V.; Magiatis, P.; Chinou, I.; Kalpoutzakis, E.; Skaltsounis, A.-L.; Tsarbopoulos, A., Volatiles with antimicrobial activity from the roots of Greek Paeonia taxa, J. Ethnopharmacol., 81, 2002, 101-104.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 301.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 122.3±15.8 °C
Index of Refraction: 1.538
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.89
ACD/KOC (pH 5.5): 347.43
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.79
ACD/KOC (pH 7.4): 346.02
Polar Surface Area: 47 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 143.4±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) =  2.05
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    Subcooled liquid VP: 0.00194 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):  4965
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-008  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.756E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -5.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9230
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8077  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6204
   Biowin6 (MITI Non-Linear Model):   0.6840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2575
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 7.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  7.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  0.000604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.0716 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.37
      Log Koc:  1.735 

 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 = -0.015 (BCF = 0.9652)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  7.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9932  hours   (413.8 days)
    Half-Life from Model Lake : 1.085E+005  hours   (4519 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.134           1.28         1000       
   Water     31.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 431 hr




                    

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