Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,8R)-1-Methoxytricyclo[6.2.2.0~2,7~]dodeca-2,4,6,9-tetraene-3,6-diyl diacetate
CC(=O)Oc1ccc(c2c1[C@@H]3CC[C@]2(C=C3)OC)OC(=O)C
InChI=1S/C17H18O5/c1-10(18)21-13-4-5-14(22-11(2)19)16-15(13)12-6-8-17(16,20-3)9-7-12/h4-6,8,12H,7,9H2,1-3H3/t12-,17-/m0/s1
IDPSCUDVMCQJAF-SJCJKPOMSA-N
CSID:787217, http://www.chemspider.com/Chemical-Structure.787217.html (accessed 00:08, Jul 6, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.10 (Adapted Stein & Brown method) Melting Pt (deg C): 103.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) Subcooled liquid VP: 7.19E-005 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): 22.29 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.062 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 : 5.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.195E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -6.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4754 Biowin2 (Non-Linear Model) : 0.9088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5158 (weeks-months) Biowin4 (Primary Survey Model) : 3.6378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6290 Biowin6 (MITI Non-Linear Model): 0.5182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3097 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): 0.00959 Pa (7.19E-005 mm Hg) Log Koa (Koawin est ): 9.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000313 Octanol/air (Koa) model: 0.00158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0112 Mackay model : 0.0244 Octanol/air (Koa) model: 0.112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.3380 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.851 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 202.2 Log Koc: 2.306 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.911E+000 L/mol-sec Kb Half-Life at pH 8: 2.051 days Kb Half-Life at pH 7: 20.509 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.759 (BCF = 57.42) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 5.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+005 hours (7189 days) Half-Life from Model Lake : 1.882E+006 hours (7.844E+004 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.034 3.21 1000 Water 13.8 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.485 8.1e+003 0 Persistence Time: 1.53e+003 hr
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