- Double-bond stereo
- 3 of 4 defined stereocentres
(2Z,4R,9R,11R)-2,11-Dimethyl-7-methylene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradeca-1(13),2-dien-9-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3C1C(=C)C(=O)O3)/C)C
InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6-,11-7-/t14-,15-,17?,20-/m1/s1
QATUWZPYBIHFFR-ITAMFFCZSA-N
CSID:4531783, http://www.chemspider.com/Chemical-Structure.4531783.html (accessed 01:55, Nov 29, 2023)
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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.29 (Adapted Stein & Brown method) Melting Pt (deg C): 193.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 20.63 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.891 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.023E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -8.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.6161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4443 (weeks-months) Biowin4 (Primary Survey Model) : 3.6032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6099 Biowin6 (MITI Non-Linear Model): 0.1500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4912 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 11.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 0.0851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 367.0417 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.982 Min Ozone Reaction: OVERALL Ozone Rate Constant = 179.643753 E-17 cm3/molecule-sec Half-Life = 0.006 Days (at 7E11 mol/cm3) Half-Life = 9.186 Min Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 90.79 Log Koc: 1.958 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 = 1.488 (BCF = 30.77) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 4.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.271E+007 hours (9.464E+005 days) Half-Life from Model Lake : 2.478E+008 hours (1.032E+007 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 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 0.0026 0.126 1000 Water 16.5 900 1000 Soil 83.2 1.8e+003 1000 Sediment 0.265 8.1e+003 0 Persistence Time: 1.32e+003 hr
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