Liriodenine C17H9NO3 structure

C17H9NO3 structure
Molecular Formula C17H9NO3
Average mass 275.258 Da
Density 1.5±0.1 g/cm3
Boiling Point 531.0±19.0 °C at 760 mmHg
Flash Point 275.0±21.5 °C
Molar Refractivity 76.0±0.3 cm3
Polarizability 30.1±0.5 10-24cm3
Surface Tension 74.0±3.0 dyne/cm
Molar Volume 183.3±3.0 cm3
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson
      [Structure found on ChemSpider, confirmed from ACD/Dictionary and Natural Product Updates]
      Michelia champaca (Magnoliaceae) Susan Richardson
      [Structure found on ChemSpider, confirmed from ACD/Dictionary and Natural Product Updates]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 275.0±21.5 °C
Index of Refraction: 1.768
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.85
ACD/KOC (pH 5.5): 1526.07
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.14
ACD/KOC (pH 7.4): 1528.29
Polar Surface Area: 48 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 183.3±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) = 3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 455.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.6E-009 (Modified Grain method)
Subcooled liquid VP: 3.69E-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): 0.8108
log Kow used: 3.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.92901 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.01E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.948E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.76 (KowWin est)
Log Kaw used: -11.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8871
Biowin2 (Non-Linear Model) : 0.9587
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4521 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4787
Biowin6 (MITI Non-Linear Model): 0.2964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0122
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): 4.92E-005 Pa (3.69E-007 mm Hg)
Log Koa (Koawin est ): 15.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.061 
Octanol/air (Koa) model: 342 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.688 
Mackay model : 0.83 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.2719 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.095 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3884
Log Koc: 3.589 
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 = 1.357 (BCF = 22.75)
log Kow used: 3.76 (estimated)
Volatilization from Water:
Henry LC: 1.01E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.618E+009 hours (4.007E+008 days)
Half-Life from Model Lake : 1.049E+011 hours (4.372E+009 days)
Removal In Wastewater Treatment:
Total removal: 20.42 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 20.18 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 3.01e-006 4.19 1000 
Water 11.2 900 1000 
Soil 87.2 1.8e+003 1000 
Sediment 1.51 8.1e+003 0 
Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site

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