Plumbagin C11H8O3 structure

C11H8O3 structure
Molecular Formula C11H8O3
Average mass 188.179 Da
Density 1.4±0.1 g/cm3
Boiling Point 383.9±42.0 °C at 760 mmHg
Flash Point 200.2±24.4 °C
Molar Refractivity 49.5±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 57.2±3.0 dyne/cm
Molar Volume 139.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Corrosive/Toxic/keep cold SynQuest 2920-1-X2, 66149
      Danger Biosynth W-202844
      GHS05; GHS06 Biosynth W-202844
      H301; H314 Biosynth W-202844
      P280; P305+P351+P338; P310 Biosynth W-202844
      R25,R34,R41 SynQuest 2920-1-X2, 66149
      S13,S22,S24/25,S26,S27,S36/37/39,S45 SynQuest 2920-1-X2, 66149
    • Target Organs:

      ROS TargetMol T2841
    • Chemical Class:

      quinone Microsource
      [01505129]
    • Drug Status:

      experimental Microsource
      [01505129]
    • Compound Source:

      Aristea, Diospyros & Plumbago spp; Dyerophyton, Drosera, Dioncophyllum, Nepenthe, Sisyrinchium and Sparaxis tricolor Microsource
      [01505129]
      Constit. of various Plumbago spp., Dyerophyton africanum, Drosera congolana , many Diospyros spp., roots of Dioncophyllum thollonii, Nepenthe rafflesiana, Aristea ecklonii a Zerenex Molecular
      [ZBioX-0223]
    • Bio Activity:

      Anticancer agent. Induces G2/M cell cycle arrest and apoptosis in A549 cells through JNK-dependent p53 Ser15 phosphorylation; inhibits A549 and MDA-MD-231 tumour xenograft growth in nude mice. Promote
      s autophagic cell death in MDA-MB-231 and MCF-7 cells and inhibits Akt/mTOR signaling. Induces intracellular ROS generation in a PI 5-kinase-dependent manner. Also inhibits p300-mediated acetylation o
      f p53. Tocris Bioscience 4761
      Anticancer agent. Induces G2/M cell cycle arrest and apoptosis in A549 cells through JNK-dependent p53 Ser15 phosphorylation; inhibits A549 and MDA-MD-231 tumour xenograft growth in nude mice. Promotes autophagic cell death in MDA-MB-231 and MCF-7 cells and inhibits Akt/mTOR signaling. Induces intracellular ROS generation in a PI 5-kinase-dependent manner. Also inhibits p300-mediated acetylation of p53. Tocris Bioscience 4761
      Cell Biology Tocris Bioscience 4761
      Cell Cycle Tocris Bioscience 4761
      Cell Cycle Inhibitors Tocris Bioscience 4761
      Exhibits bactericidal; Zerenex Molecular
      [ZBioX-0223]
      Immunology/Inflammation TargetMol T2841
      Induces G2/M cell cycle arrest; anticancer Tocris Bioscience 4761
      ROS TargetMol T2841
  • Gas Chromatography
    • Retention Index (Kovats):

      1801 (estimated with error: 89) NIST Spectra mainlib_221591, replib_90114
    • Retention Index (Normal Alkane):

      1600 (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; Start time: 5 min; CAS no: 481425; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najafpour Navaei, M.; Mirza, M.; Dini, M., Chemical composition of the essential oil of Plumbago europaea L. roots from Iran, Flavour Fragr. J., 20, 2005, 213-214.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 383.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 200.2±24.4 °C
Index of Refraction: 1.631
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 29.64
ACD/KOC (pH 5.5): 386.89
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 5.22
ACD/KOC (pH 7.4): 68.19
Polar Surface Area: 54 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 139.0±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) = 2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.84E-006 (Modified Grain method)
 MP (exp database): 78.5 deg C
 Subcooled liquid VP: 3.18E-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): 1385
 log Kow used: 2.50 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 300 mg/L (15 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4970.5 mg/L
 Wat Sol (Exper. database match) = 300.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.04E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.759E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.50 (KowWin est)
 Log Kaw used: -7.782 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.282
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7874
 Biowin2 (Non-Linear Model) : 0.5840
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7947 (weeks )
 Biowin4 (Primary Survey Model) : 3.5715 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4833
 Biowin6 (MITI Non-Linear Model): 0.4150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3064
 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): 0.00424 Pa (3.18E-005 mm Hg)
 Log Koa (Koawin est ): 10.282
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000708 
 Octanol/air (Koa) model: 0.0047 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0249 
 Mackay model : 0.0536 
 Octanol/air (Koa) model: 0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.7269 E-12 cm3/molecule-sec
 Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.410 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.88
 Log Koc: 1.642 

 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 = 0.389 (BCF = 2.448)
 log Kow used: 2.50 (estimated)

 Volatilization from Water:
 Henry LC: 4.04E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.988E+006 hours (8.283E+004 days)
 Half-Life from Model Lake : 2.169E+007 hours (9.036E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 3.10 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.99 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 0.00731 7.47 1000 
 Water 18.8 360 1000 
 Soil 81.1 720 1000 
 Sediment 0.131 3.24e+003 0 
 Persistence Time: 748 hr




 

Click to predict properties on the Chemicalize site

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