Magnolol C18H18O2 structure

Flashcard maker : Trina Garrison
Molecular Formula C18H18O2
Average mass 266.334 Da
Density 1.1±0.1 g/cm3
Boiling Point 401.0±40.0 °C at 760 mmHg
Flash Point 184.5±21.9 °C
Molar Refractivity 82.4±0.3 cm3
Polarizability 32.7±0.5 10-24cm3
Surface Tension 44.6±3.0 dyne/cm
Molar Volume 240.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      37/38 41 51/53 LKT Labs
      Danger Biosynth Q-100598
      GHS05; GHS07; GHS09 Biosynth Q-100598
      H315 H318 H335 H411 LKT Labs
      H315; H318; H335; H411 Biosynth Q-100598
      IRRITANT Matrix Scientific 076095
      N LKT Labs
      P261; P273; P280; P305+P351+P338; P501 Biosynth Q-100598
      UN 3077 9/PG 3 LKT Labs
    • Target Organs:

      NF-??B inhibitor;p53 activator;PPAR inhibitor TargetMol T3000
    • Compound Source:

      Constit. of Sassafras randaiense and Magnolia spp. Zerenex Molecular
    • Bio Activity:

      Antibacterial, antifungal agent; Zerenex Molecular
      Immunology/Inflammation TargetMol T3000
      Magnolol, the main polyphenol compound of the bark of Magnolia officinalis, has a variety of pharmacological activities. MedChem Express HY-N0163
      Magnolol, the main polyphenol compound of the bark of Magnolia officinalis, has a variety of pharmacological activities.; MedChem Express HY-N0163
      NF-??B;p53;PPAR?? TargetMol T3000
      Others MedChem Express HY-N0163

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 184.5±21.9 °C
Index of Refraction: 1.602
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 674.22
ACD/KOC (pH 5.5): 3685.07
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.86
ACD/KOC (pH 7.4): 3655.77
Polar Surface Area: 40 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 240.4±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) = 5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): 169.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.28E-009 (Modified Grain method)
 Subcooled liquid VP: 1.03E-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): 1.244
 log Kow used: 5.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.41E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.240E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.58 (KowWin est)
 Log Kaw used: -9.415 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.995
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9617
 Biowin2 (Non-Linear Model) : 0.9001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5736 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4058 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0233
 Biowin6 (MITI Non-Linear Model): 0.0281
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2598
 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): 1.37E-005 Pa (1.03E-007 mm Hg)
 Log Koa (Koawin est ): 14.995
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.218 
 Octanol/air (Koa) model: 243 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.888 
 Mackay model : 0.946 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 112.7616 E-12 cm3/molecule-sec
 Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.138 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
 Half-Life = 0.477 Days (at 7E11 mol/cm3)
 Half-Life = 11.460 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.692E+005
 Log Koc: 5.755 

 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 = 3.599 (BCF = 3970)
 log Kow used: 5.58 (estimated)

 Volatilization from Water:
 Henry LC: 9.41E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.015E+008 hours (4.231E+006 days)
 Half-Life from Model Lake : 1.108E+009 hours (4.616E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 89.21 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.46 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 0.000495 1.9 1000 
 Water 5.05 900 1000 
 Soil 57.4 1.8e+003 1000 
 Sediment 37.5 8.1e+003 0 
 Persistence Time: 2.84e+003 hr

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