Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2S,7S,9S,10S,12R,13S)-9-Acetoxy-2,6,6,13-tetramethyltetracyclo[11.2.1.0~1,10~.0~2,7~]hexadec-12-yl methyl malonate
CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@H]([C@](C3)(CC4)C)OC(=O)CC(=O)OC)C
InChI=1S/C26H40O6/c1-16(27)31-18-13-19-23(2,3)8-7-9-25(19,5)26-11-10-24(4,15-26)20(12-17(18)26)32-22(29)14-21(28)30-6/h17-20H,7-15H2,1-6H3/t17-,18+,19+,20-,24+,25+,26+/m1/s1
BVXCYBXEGSWALE-BLGCMAGHSA-N
CSID:2281145, http://www.chemspider.com/Chemical-Structure.2281145.html (accessed 11:10, Apr 27, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.00 (Adapted Stein & Brown method) Melting Pt (deg C): 168.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-008 (Modified Grain method) Subcooled liquid VP: 8.7E-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): 0.007288 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.349E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -6.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.706 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3208 Biowin2 (Non-Linear Model) : 0.8791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7800 (months ) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9387 Biowin6 (MITI Non-Linear Model): 0.6058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2390 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): 0.000116 Pa (8.7E-007 mm Hg) Log Koa (Koawin est ): 12.706 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0259 Octanol/air (Koa) model: 1.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.483 Mackay model : 0.674 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4092 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.683 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.135E+005 Log Koc: 5.910 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.086E+000 L/mol-sec Kb Half-Life at pH 8: 2.600 days Kb Half-Life at pH 7: 25.999 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.096 (BCF = 1.248e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 8.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+005 hours (6317 days) Half-Life from Model Lake : 1.654E+006 hours (6.892E+004 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0278 9.36 1000 Water 2.07 1.44e+003 1000 Soil 43.6 2.88e+003 1000 Sediment 54.3 1.3e+004 0 Persistence Time: 5.03e+003 hr
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