- 1 of 1 defined stereocentres
(3R)-3-(2,4-Dimethoxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one
COc1ccc(c(c1)OC)[C@@H]2COc3cc(ccc3C2=O)O
InChI=1S/C17H16O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
JOVYBWHPTQRVNZ-AWEZNQCLSA-N
CSID:4478988, http://www.chemspider.com/Chemical-Structure.4478988.html (accessed 08:57, Dec 4, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.10 (Adapted Stein & Brown method) Melting Pt (deg C): 183.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-009 (Modified Grain method) Subcooled liquid VP: 1.7E-007 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): 138.4 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 166.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.074E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1776 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3202 (weeks-months) Biowin4 (Primary Survey Model) : 3.5948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6465 Biowin6 (MITI Non-Linear Model): 0.5998 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1259 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 15.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 728 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.1116 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5547 Log Koc: 3.744 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 = 0.738 (BCF = 5.466) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 7.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.349E+011 hours (5.622E+009 days) Half-Life from Model Lake : 1.472E+012 hours (6.133E+010 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 4.31e-007 1.12 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.271 8.1e+003 0 Persistence Time: 1.77e+003 hr
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