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ChemSpider 2D Image | Xanthoxyline | C10H12O4

Xanthoxyline

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID60021

More details:



Featured data source



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

1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone [ACD/IUPAC Name]
1-(2-Hydroxy-4,6-diméthoxyphényl)éthanone [French] [ACD/IUPAC Name]
2,4-Dimethoxy-6-hydroxyacetophenone
201-978-3 [EINECS]
2'-HYDROXY-4',6'-DIMETHOXYACETOPHENONE
2-HYDROXY-4,6-DIMETHOXYACETOPHENONE
4,6-Dimethoxy-2-hydroxyacetophenone
90-24-4 [RN]
Acetophenone, 2'-hydroxy-4',6'-dimethoxy-
More...

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

Z8RSY5TZPA [DBID]
630586_ALDRICH [DBID]
AI3-26010 [DBID]
AIDS027830 [DBID]
AIDS-027830 [DBID]
AQ-358/42007313 [DBID]
C10726 [DBID]
CCRIS 4693 [DBID]
DivK1c_006809 [DBID]
KBio1_001753 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42848]
    • Safety:

      20/21/22 Novochemy [NC-42848]
      20/21/36/37/39 Novochemy [NC-42848]
      26-37-60 Alfa Aesar A14585
      36/37/38 Alfa Aesar A14585
      GHS07; GHS09 Novochemy [NC-42848]
      H315-H319-H335 Alfa Aesar A14585
      H332; H403 Novochemy [NC-42848]
      Irritant SynQuest 2620-1-32
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42848]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14585
      R52/1179 Novochemy [NC-42848]
      Warning Alfa Aesar A14585
      Warning Novochemy [NC-42848]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14585
    • Target Organs:

      Antifungal TargetMol T2981
    • Chemical Class:

      aromatic Microsource [00200441]
    • Drug Status:

      undetermined activity Microsource [00200441]
    • Compound Source:

      Xanthoxylium spp, Artemisia brevifolia Microsource [00200441]
    • Bio Activity:

      Microbiology & Virology TargetMol T2981
      Others TargetMol T2981
  • Gas Chromatography
    • Retention Index (Kovats):

      1628 (estimated with error: 89) NIST Spectra mainlib_262796
    • Retention Index (Normal Alkane):

      1625 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 275 C; End time: 10 min; Start time: 2 min; CAS no: 90244; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.12 um; Data type: Normal alkane RI; Authors: Rycroft, D.S.; Cole, W.J.; Rong, S., Highly oxygenated naphthalenes and acetophenones from the liverwort Adelanthus Decipiens from the British Isles and South America, Phytochemistry, 48(8), 1998, 1351-1356.) NIST Spectra nist ri
      1667 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 90244; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1670 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 90244; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1650 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 3 0C/min -> 180 0C (2 min) ^ 15 0C -> 280 0C; CAS no: 90244; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ning, H.; Zheng, F.; Sun, B.; Xie, J.; Liu, Y., Solvent-free microwave extraction of essential oil from Zanthoxylum bungeanum Maxim., Food Environ. Ind. (Chinese), 34(5), 2008, 179-184.) 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: 355.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 141.2±20.0 °C
Index of Refraction: 1.528
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.79
ACD/KOC (pH 5.5): 404.61
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.50
ACD/KOC (pH 7.4): 400.74
Polar Surface Area: 56 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 167.4±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-005  (Modified Grain method)
    MP  (exp database):  82 deg C
    Subcooled liquid VP: 0.000339 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):  2627
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-009  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -6.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0406
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6832  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7364  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7185
   Biowin6 (MITI Non-Linear Model):   0.7553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4514
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 8.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  0.00018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9012 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): 0.00384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.51
      Log Koc:  1.597 

 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 = 0.102 (BCF = 1.264)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+005  hours   (7594 days)
    Half-Life from Model Lake : 1.988E+006  hours   (8.284E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0261          1.27         1000       
   Water     23.5            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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