2-(2-Hydroxy-2-propanyl)-6-(2-methyl-3-buten-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
CC(C)(C=C)c1cc2cc3c(cc2oc1=O)OC(C3)C(C)(C)O
InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3
JCDLLLXYAICSQV-UHFFFAOYSA-N
CSID:106392, http://www.chemspider.com/Chemical-Structure.106392.html (accessed 17:25, Apr 20, 2024)
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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.11 (Adapted Stein & Brown method) Melting Pt (deg C): 171.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-010 (Modified Grain method) Subcooled liquid VP: 1.2E-008 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): 9.979 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.521E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -8.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5908 Biowin2 (Non-Linear Model) : 0.8811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0874 (months ) Biowin4 (Primary Survey Model) : 3.3248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4506 Biowin6 (MITI Non-Linear Model): 0.1412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3681 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): 1.6E-006 Pa (1.2E-008 mm Hg) Log Koa (Koawin est ): 12.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7609 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 625.1 Log Koc: 2.796 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 = 2.470 (BCF = 295) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 6.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+007 hours (6.965E+005 days) Half-Life from Model Lake : 1.824E+008 hours (7.598E+006 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0161 1.82 1000 Water 9.88 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 3.97 1.3e+004 0 Persistence Time: 2.38e+003 hr
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