Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,4R)-4-(1,3-Benzodioxol-5-ylmethyl)-3-(3,4-dimethoxybenzyl)dihydro-2(3H)-furanone
COc1ccc(cc1OC)C[C@@H]2[C@H](COC2=O)Cc3ccc4c(c3)OCO4
InChI=1S/C21H22O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1
IYBDDRJHJMFFBB-JKSUJKDBSA-N
CSID:85282, http://www.chemspider.com/Chemical-Structure.85282.html (accessed 19:32, Apr 26, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.22 (Adapted Stein & Brown method) Melting Pt (deg C): 208.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-010 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 53.98 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.925E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -7.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3692 Biowin2 (Non-Linear Model) : 0.5108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3124 (weeks-months) Biowin4 (Primary Survey Model) : 3.6085 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4494 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0735 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): 3.83E-006 Pa (2.87E-008 mm Hg) Log Koa (Koawin est ): 9.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.784 Octanol/air (Koa) model: 0.00146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.0226 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.477 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.7 Log Koc: 2.287 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 = 1.046 (BCF = 11.1) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 7.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.465E+006 hours (6.105E+004 days) Half-Life from Model Lake : 1.599E+007 hours (6.661E+005 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.0283 0.614 1000 Water 24.9 900 1000 Soil 74.9 1.8e+003 1000 Sediment 0.139 8.1e+003 0 Persistence Time: 951 hr
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