- 1 of 1 defined stereocentres
4-[(2S)-7-Methoxy-3,4-dihydro-2H-chromen-2-yl]phenol
COc1ccc2c(c1)O[C@@H](CC2)c3ccc(cc3)O
InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
HQIYVJDLRVEGDX-HNNXBMFYSA-N
CSID:161360, http://www.chemspider.com/Chemical-Structure.161360.html (accessed 19:17, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.72 (Adapted Stein & Brown method) Melting Pt (deg C): 144.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-007 (Modified Grain method) Subcooled liquid VP: 5.29E-006 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): 20.06 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.497E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0598 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4981 (weeks-months) Biowin4 (Primary Survey Model) : 3.6034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4165 Biowin6 (MITI Non-Linear Model): 0.3764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3165 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): 0.000705 Pa (5.29E-006 mm Hg) Log Koa (Koawin est ): 12.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00425 Octanol/air (Koa) model: 1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.133 Mackay model : 0.254 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.0873 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.82E+004 Log Koc: 4.260 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 = 2.561 (BCF = 363.8) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.189E+006 hours (3.829E+005 days) Half-Life from Model Lake : 1.002E+008 hours (4.177E+006 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 0.00084 1.18 1000 Water 10.7 900 1000 Soil 85 1.8e+003 1000 Sediment 4.31 8.1e+003 0 Persistence Time: 1.9e+003 hr
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