5,7,3′,5′-tetrahydroxyflavanone C15H12O6 structure

C15H12O6 structure
Molecular Formula C15H12O6
Average mass 288.252 Da
Density 1.6±0.1 g/cm3
Boiling Point 628.8±55.0 °C at 760 mmHg
Flash Point 243.3±25.0 °C
Molar Refractivity 72.1±0.3 cm3
Polarizability 28.6±0.5 10-24cm3
Surface Tension 84.4±3.0 dyne/cm
Molar Volume 181.7±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 628.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 243.3±25.0 °C
Index of Refraction: 1.725
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.19
ACD/KOC (pH 5.5): 442.77
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 13.72
ACD/KOC (pH 7.4): 172.63
Polar Surface Area: 107 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 181.7±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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 495.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 210.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.56E-012 (Modified Grain method)
Subcooled liquid VP: 7.97E-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): 824.2
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1631.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.05E-021 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.939E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -18.904 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.034
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2123
Biowin2 (Non-Linear Model) : 0.9872
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7071 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6455 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4755
Biowin6 (MITI Non-Linear Model): 0.3574
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3810
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): 1.06E-007 Pa (7.97E-010 mm Hg)
Log Koa (Koawin est ): 21.034
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 28.2 
Octanol/air (Koa) model: 2.65E+008 
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 = 247.5742 E-12 cm3/molecule-sec
Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.518 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.036E+004
Log Koc: 4.016 
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 = 0.102 (BCF = 1.265)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 3.05E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.259E+017 hours (1.358E+016 days)
Half-Life from Model Lake : 3.555E+018 hours (1.481E+017 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.29 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 4.32e-011 1.04 1000 
Water 20.8 900 1000 
Soil 79.1 1.8e+003 1000 
Sediment 0.0946 8.1e+003 0 
Persistence Time: 1.49e+003 hr

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