Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-[Bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylenedihydro-2(3H)-furanone
COC1=CC(=CC2=C1OCO2)C([C@@H]3COC(=O)C3=C)C4=CC5=C(C(=C4)OC)OCO5
InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1
HSEIBOLBSKVJFP-CQSZACIVSA-N
CSID:8652173, http://www.chemspider.com/Chemical-Structure.8652173.html (accessed 03:50, Jul 2, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.71 (Adapted Stein & Brown method) Melting Pt (deg C): 227.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-011 (Modified Grain method) Subcooled liquid VP: 4.04E-009 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): 3800 log Kow used: -0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48520 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.827E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -8.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3588 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3760 (weeks-months) Biowin4 (Primary Survey Model) : 3.4233 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1033 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6223 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): 5.39E-007 Pa (4.04E-009 mm Hg) Log Koa (Koawin est ): 8.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57 Octanol/air (Koa) model: 0.000115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.00908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 786.5013 E-12 cm3/molecule-sec Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.792 Min Ozone Reaction: OVERALL Ozone Rate Constant = 62.537502 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.388 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.20 (estimated) Volatilization from Water: Henry LC: 3.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.592E+007 hours (1.497E+006 days) Half-Life from Model Lake : 3.919E+008 hours (1.633E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0136 0.187 1000 Water 52.5 900 1000 Soil 47.4 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 619 hr
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