Try beta.chemspider
- 1 of 1 defined stereocentres
(8S)-5-Hydroxy-8-isopropenyl-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-one
CC(C)CC(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C[C@H](O2)C(=C)C
InChI=1S/C25H24O5/c1-13(2)10-18(26)22-23(28)21-16(15-8-6-5-7-9-15)12-20(27)30-24(21)17-11-19(14(3)4)29-25(17)22/h5-9,12-13,19,28H,3,10-11H2,1-2,4H3/t19-/m0/s1
RFHMEYQQYUJGMP-IBGZPJMESA-N
CSID:9287366, http://www.chemspider.com/Chemical-Structure.9287366.html (accessed 07:26, May 22, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.50 (Adapted Stein & Brown method) Melting Pt (deg C): 240.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-013 (Modified Grain method) Subcooled liquid VP: 7.5E-011 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): 0.1519 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.216E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -9.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1665 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3685 (weeks-months) Biowin4 (Primary Survey Model) : 3.5241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2462 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0657 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): 1E-008 Pa (7.5E-011 mm Hg) Log Koa (Koawin est ): 15.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 300 Octanol/air (Koa) model: 286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.9041 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.593 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.400000 E-17 cm3/molecule-sec Half-Life = 0.043 Days (at 7E11 mol/cm3) Half-Life = 1.042 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.031E+005 Log Koc: 5.013 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 = 2.839 (BCF = 690.5) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 1.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.143E+008 hours (4.763E+006 days) Half-Life from Model Lake : 1.247E+009 hours (5.196E+007 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.0103 0.469 1000 Water 5.79 900 1000 Soil 41.8 1.8e+003 1000 Sediment 52.4 8.1e+003 0 Persistence Time: 2.12e+003 hr
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