- 2 of 4 defined stereocentres
(9R,10S)-8-Allyl-9-(7-methoxy-1,3-benzodioxol-5-yl)-10-methyl-2,4-dioxatricyclo[6.2.1.0~1,5~]undec-5-en-7-one
O=C2\C=C1\OCOC15CC2(C\C=C)[C@@H](c4cc3OCOc3c(OC)c4)[C@@H]5C
InChI=1S/C21H22O6/c1-4-5-20-9-21(17(8-16(20)22)25-11-27-21)12(2)18(20)13-6-14(23-3)19-15(7-13)24-10-26-19/h4,6-8,12,18H,1,5,9-11H2,2-3H3/t12-,18+,20?,21?/m0/s1
VMBFNOIPGQFDTB-XXURQJKVSA-N
CSID:8174793, http://www.chemspider.com/Chemical-Structure.8174793.html (accessed 14:30, Mar 29, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.31 (Adapted Stein & Brown method) Melting Pt (deg C): 192.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method) Subcooled liquid VP: 9.45E-007 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): 181.9 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 463.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.448E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5266 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8906 (months ) Biowin4 (Primary Survey Model) : 2.9355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0419 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3660 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): 0.000126 Pa (9.45E-007 mm Hg) Log Koa (Koawin est ): 10.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0238 Octanol/air (Koa) model: 0.0123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.462 Mackay model : 0.656 Octanol/air (Koa) model: 0.496 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 534.9663 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.396 Min Ozone Reaction: OVERALL Ozone Rate Constant = 32.775002 E-17 cm3/molecule-sec Half-Life = 0.035 Days (at 7E11 mol/cm3) Half-Life = 50.351 Min Fraction sorbed to airborne particulates (phi): 0.559 (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 = 0.570 (BCF = 3.714) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 2.18E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.169E+007 hours (2.154E+006 days) Half-Life from Model Lake : 5.639E+008 hours (2.35E+007 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.000401 0.305 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.56e+003 hr
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