eupatorin C18H16O7 structure

C18H16O7 structure
Molecular Formula C18H16O7
Average mass 344.315 Da
Density 1.4±0.1 g/cm3
Boiling Point 587.0±50.0 °C at 760 mmHg
Flash Point 216.0±23.6 °C
Molar Refractivity 88.0±0.3 cm3
Polarizability 34.9±0.5 10-24cm3
Surface Tension 57.1±3.0 dyne/cm
Molar Volume 248.1±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 216.0±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 59.47
ACD/KOC (pH 5.5): 622.15
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 54.38
Polar Surface Area: 94 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 248.1±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) = 2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 500.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 212.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.65E-012 (Modified Grain method)
 Subcooled liquid VP: 5.62E-010 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): 45.53
 log Kow used: 2.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 87.507 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.622E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.54 (KowWin est)
 Log Kaw used: -14.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.920
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.3497
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2961 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7552
 Biowin6 (MITI Non-Linear Model): 0.5631
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6237
 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): 7.49E-008 Pa (5.62E-010 mm Hg)
 Log Koa (Koawin est ): 16.920
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 40 
 Octanol/air (Koa) model: 2.04E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 233.1838 E-12 cm3/molecule-sec
 Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.550 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
 Half-Life = 0.109 Days (at 7E11 mol/cm3)
 Half-Life = 2.619 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.93E+004
 Log Koc: 4.467 

 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 = 0.415 (BCF = 2.598)
 log Kow used: 2.54 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.065E+013 hours (4.438E+011 days)
 Half-Life from Model Lake : 1.162E+014 hours (4.841E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 3.21 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.11 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 1.85e-006 0.775 1000 
 Water 15.7 900 1000 
 Soil 84.2 1.8e+003 1000 
 Sediment 0.138 8.1e+003 0 
 Persistence Time: 1.66e+003 hr




 

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