Osthole C15H16O3 structure

C15H16O3 structure
Molecular Formula C15H16O3
Average mass 244.286 Da
Density 1.1±0.1 g/cm3
Boiling Point 396.7±42.0 °C at 760 mmHg
Flash Point 167.6±22.5 °C
Molar Refractivity 69.8±0.3 cm3
Polarizability 27.7±0.5 10-24cm3
Surface Tension 40.4±3.0 dyne/cm
Molar Volume 216.9±3.0 cm3
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy
      [NC-22324]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-22324]
      36/37/38 Novochemy
      [NC-22324]
      GHS07; GHS09 Novochemy
      [NC-22324]
      H332; H403 Novochemy
      [NC-22324]
      IRRITANT Matrix Scientific 074257
      None LKT Labs
      [O7377]
      P261; P262 Biosynth Q-100535
      P332+P313; P305+P351+P338 Novochemy
      [NC-22324]
      Warning Novochemy
      [NC-22324]
      Xn Novochemy
      [NC-22324]
    • Target Organs:

      Others TargetMol T2848
    • Chemical Class:

      benzopyran Microsource
      [01504165]
    • Drug Status:

      undetermined activity Microsource
      [01504165]
    • Compound Source:

      Imperatoria ostruthium & other Umbelliferae Microsource
      [01504165]
      Isol. from Imperatoria ostruthium, Choisya spp., Seseli sibiricum, Prangos bucharica and Peucedanum hispanicum Zerenex Molecular
      [ZBioX-0248]
    • Bio Activity:

      Analeptic Zerenex Molecular
      [ZBioX-0248]
      Osthole(NSC 31868, Osthol), a coumarin-like derivative extracted from Chinese herbs, has been shown to stimulate osteoblast proliferation and differentiation, anti-inflamatory.; IC50 value:; Target: Anticancer; anti-inflammatory; in vitro: Following treatment of cells with osthole at 2.5, 5, 10 and 20 ?g/mL, the NF-?B and TGF-?1 expressions were dose-dependently decreased, while the expressions of PPAR?/? and MMP-2/9 were dose-dependently increased. MedChem Express HY-N0054
      Others MedChem Express HY-N0054
      Others TargetMol T2848
  • Gas Chromatography
    • Retention Index (Kovats):

      2059 (estimated with error: 89) NIST Spectra mainlib_291918, replib_241079
      2138 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 484128; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2143 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 484128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri
      2138 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 484128; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54.) NIST Spectra nist ri
      2144 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 484128; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      2942 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 484128; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Baser K.H.C.; Mincsovics E.; Khan S.I.; Jacob M.R.; Wedge D.E., Characterization of volatile constituents of Scaligeria tripartita and studies on the antifungal activity against phytopathogenic fungi, J. Chromatogr. B, 850, 2007, 221-229.) NIST Spectra nist ri
    • Retention Index (Linear):

      2174 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 484128; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 22, 2007, 352-357.) NIST Spectra nist ri
      2139 (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: 260 C; CAS no: 484128; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Edraki, N., Chemical composition of Ferula persica Wild. essential oil from Iran, Flavour Fragr. J., 20, 2005, 605-606.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 167.6±22.5 °C
Index of Refraction: 1.557
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.43
ACD/KOC (pH 5.5): 1766.88
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.43
ACD/KOC (pH 7.4): 1766.88
Polar Surface Area: 36 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 216.9±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) = 3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 380.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method)
 MP (exp database): 83.5 deg C
 Subcooled liquid VP: 2.5E-005 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): 10.84
 log Kow used: 3.95 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 12 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.1693 mg/L
 Wat Sol (Exper. database match) = 12.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.46E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.046E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.95 (KowWin est)
 Log Kaw used: -4.224 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.174
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9920
 Biowin2 (Non-Linear Model) : 0.9984
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6666 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5049
 Biowin6 (MITI Non-Linear Model): 0.3779
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4140
 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): 0.00333 Pa (2.5E-005 mm Hg)
 Log Koa (Koawin est ): 8.174
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0009 
 Octanol/air (Koa) model: 3.66E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0315 
 Mackay model : 0.0672 
 Octanol/air (Koa) model: 0.00292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 125.6183 E-12 cm3/molecule-sec
 Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.022 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
 Half-Life = 0.025 Days (at 7E11 mol/cm3)
 Half-Life = 36.591 Min
 Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1784
 Log Koc: 3.251 

 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 = 2.339 (BCF = 218.2)
 log Kow used: 3.95 (estimated)

 Volatilization from Water:
 Henry LC: 1.46E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 628.4 hours (26.18 days)
 Half-Life from Model Lake : 6986 hours (291.1 days)

 Removal In Wastewater Treatment:
 Total removal: 27.88 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 27.52 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0209 0.47 1000 
 Water 17.2 900 1000 
 Soil 79.2 1.8e+003 1000 
 Sediment 3.6 8.1e+003 0 
 Persistence Time: 1.08e+003 hr




 

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