Chromone C9H6O2 structure

C9H6O2 structure
Molecular Formula C9H6O2
Average mass 146.143 Da
Density 1.2±0.1 g/cm3
Boiling Point 238.5±33.0 °C at 760 mmHg
Flash Point 106.5±18.9 °C
Molar Refractivity 39.8±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 46.4±3.0 dyne/cm
Molar Volume 117.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 238.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 106.5±18.9 °C
Index of Refraction: 1.595
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.55
ACD/KOC (pH 5.5): 175.00
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.55
ACD/KOC (pH 7.4): 175.00
Polar Surface Area: 26 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 117.1±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) = 1.74
Log Kow (Exper. database match) = 1.38
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 261.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 54.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00728 (Modified Grain method)
MP (exp database): 59 deg C
Subcooled liquid VP: 0.0151 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): 5228
log Kow used: 1.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 359.56 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.07E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.678E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (exp database)
Log Kaw used: -4.482 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8167
Biowin2 (Non-Linear Model) : 0.9387
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7956 (weeks )
Biowin4 (Primary Survey Model) : 3.6918 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6356
Biowin6 (MITI Non-Linear Model): 0.7311
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0934
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 5.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006 
Octanol/air (Koa) model: 1.79E-007 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005 
Mackay model : 0.000119 
Octanol/air (Koa) model: 1.43E-005 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8829 E-12 cm3/molecule-sec
Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.156 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 39.06
Log Koc: 1.592 
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 = -0.477 (BCF = 0.3331)
log Kow used: 1.38 (expkow database)
Volatilization from Water:
Henry LC: 8.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 878.3 hours (36.6 days)
Half-Life from Model Lake : 9683 hours (403.5 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.788 6.57 1000 
Water 39.7 360 1000 
Soil 59.4 720 1000 
Sediment 0.0891 3.24e+003 0 
Persistence Time: 378 hr

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