- 1 of 1 defined stereocentres
(2R)-2-Phenyl-2,3-dihydro-4H-chromen-4-one
c1ccc(cc1)[C@H]2CC(=O)c3ccccc3O2
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1
ZONYXWQDUYMKFB-OAHLLOKOSA-N
CSID:600393, http://www.chemspider.com/Chemical-Structure.600393.html (accessed 23:56, Dec 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
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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