Try beta.chemspider
(10'-Hydroxy-1',5',12'-trimethyl-2'H-spiro[oxirane-2,15'-[8,11,13]trioxatetracyclo[7.5.1.0~2,7~.0~10,14~]pentadec[5]en]-2'-yl)methyl acetate
CC1OC2C3(C4(CCC(=CC4OC(C35CO5)C2(O1)O)C)COC(=O)C)C
InChI=1S/C19H26O7/c1-10-5-6-17(8-22-11(2)20)13(7-10)25-15-18(9-23-18)16(17,4)14-19(15,21)26-12(3)24-14/h7,12-15,21H,5-6,8-9H2,1-4H3
WRFNZQVIXFWODS-UHFFFAOYSA-N
CSID:292180, http://www.chemspider.com/Chemical-Structure.292180.html (accessed 22:53, 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) = 1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.16 (Adapted Stein & Brown method) Melting Pt (deg C): 175.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-009 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 444.7 log Kow used: 1.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7968.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.82 (KowWin est) Log Kaw used: -15.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3779 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6465 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4083 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9260 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): 6.28E-006 Pa (4.71E-008 mm Hg) Log Koa (Koawin est ): 17.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.478 Octanol/air (Koa) model: 3.18E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.0974 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.96 (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]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Total Ka (acid-catalyzed) at 25 deg C : 3.156E-002 L/mol-sec Ka Half-Life at pH 7: 6.959 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.702 (BCF = 5.03) log Kow used: 1.82 (estimated) Volatilization from Water: Henry LC: 1.25E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.966E+013 hours (3.736E+012 days) Half-Life from Model Lake : 9.781E+014 hours (4.075E+013 days) Removal In Wastewater Treatment: Total removal: 2.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 1.56e-009 0.41 1000 Water 28.4 4.32e+003 1000 Soil 71.5 8.64e+003 1000 Sediment 0.0948 3.89e+004 0 Persistence Time: 2.58e+003 hr
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