FLAVANONE C15H12O2 structure

C15H12O2 structure
Molecular Formula C15H12O2
Average mass 224.255 Da
Density 1.2±0.1 g/cm3
Boiling Point 386.2±42.0 °C at 760 mmHg
Flash Point 181.9±21.4 °C
Molar Refractivity 64.6±0.3 cm3
Polarizability 25.6±0.5 10-24cm3
Surface Tension 46.1±3.0 dyne/cm
Molar Volume 188.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 386.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 181.9±21.4 °C
Index of Refraction: 1.603
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.04
ACD/KOC (pH 5.5): 1883.83
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.04
ACD/KOC (pH 7.4): 1883.83
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 188.0±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) = 3.28
 Log Kow (Exper. database match) = 3.14
 Exper. Ref: Beyeler,S et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 355.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 116.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.06E-005 (Modified Grain method)
 MP (exp database): 77 deg C
 Subcooled liquid VP: 9.53E-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): 68.01
 log Kow used: 3.14 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.07E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.328E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.14 (exp database)
 Log Kaw used: -6.072 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.212
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9076
 Biowin2 (Non-Linear Model) : 0.9683
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6450 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5840 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4419
 Biowin6 (MITI Non-Linear Model): 0.4472
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1054
 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): 0.0127 Pa (9.53E-005 mm Hg)
 Log Koa (Koawin est ): 9.212
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000236 
 Octanol/air (Koa) model: 0.0004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00846 
 Mackay model : 0.0185 
 Octanol/air (Koa) model: 0.031 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.2430 E-12 cm3/molecule-sec
 Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.802 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1476
 Log Koc: 3.169 

 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 = 0.878 (BCF = 7.547)
 log Kow used: 3.14 (expkow database)

 Volatilization from Water:
 Henry LC: 2.07E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.236E+004 hours (1765 days)
 Half-Life from Model Lake : 4.622E+005 hours (1.926E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 7.07 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.94 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 0.0784 3.6 1000 
 Water 15.7 900 1000 
 Soil 83.8 1.8e+003 1000 
 Sediment 0.489 8.1e+003 0 
 Persistence Time: 1.32e+003 hr




 

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