Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,2R,6S,7R,8R)-Tricyclo[5.2.1.0~2,6~]dec-3-en-8-yl propionate
CCC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C=CC3
InChI=1S/C13H18O2/c1-2-13(14)15-12-7-8-6-11(12)10-5-3-4-9(8)10/h3-4,8-12H,2,5-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1
BLBJUGKATXCWET-YBXAARCKSA-N
CSID:1402738, http://www.chemspider.com/Chemical-Structure.1402738.html (accessed 23:39, Jun 15, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.45 (Adapted Stein & Brown method) Melting Pt (deg C): 45.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00706 (Modified Grain method) Subcooled liquid VP: 0.0108 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): 57.27 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.346E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -2.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8235 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8835 (weeks ) Biowin4 (Primary Survey Model) : 3.7791 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6258 Biowin6 (MITI Non-Linear Model): 0.3977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6445 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.44 Pa (0.0108 mm Hg) Log Koa (Koawin est ): 5.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-006 Octanol/air (Koa) model: 5.83E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-005 Mackay model : 0.000167 Octanol/air (Koa) model: 4.67E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7189 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.895 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1555 Log Koc: 3.192 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec Kb Half-Life at pH 8: 99.536 days Kb Half-Life at pH 7: 2.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.870 (BCF = 74.19) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 0.000225 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.203 hours Half-Life from Model Lake : 177.2 hours (7.383 days) Removal In Wastewater Treatment: Total removal: 18.27 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.25 percent Total to Air: 8.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.155 1.01 1000 Water 19.8 360 1000 Soil 79.4 720 1000 Sediment 0.637 3.24e+003 0 Persistence Time: 412 hr
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