Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-Tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadec-14-en-4-yl acetate
O=C3O[C@@]4([C@H]1O[C@H]([C@H]2[C@@H]1[C@@H](CC[C@]2(OC(=O)C)C)[C@H]3C)CC(=C/CC4)\C)C
InChI=1S/C22H32O5/c1-12-7-6-9-22(5)19-17-15(13(2)20(24)27-22)8-10-21(4,26-14(3)23)18(17)16(11-12)25-19/h7,13,15-19H,6,8-11H2,1-5H3/b12-7-/t13-,15+,16+,17+,18+,19+,21-,22+/m1/s1
QQZBIRHKOVCIIO-UZIURNBMSA-N
CSID:9069382, http://www.chemspider.com/Chemical-Structure.9069382.html (accessed 02:26, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.55 (Adapted Stein & Brown method) Melting Pt (deg C): 177.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-009 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 1.665 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.862 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-009 atm-m3/mole Group Method: 6.43E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.594E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -7.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2014 Biowin2 (Non-Linear Model) : 0.2584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2147 (months ) Biowin4 (Primary Survey Model) : 3.4458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5978 Biowin6 (MITI Non-Linear Model): 0.0972 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5807 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): 4.51E-005 Pa (3.38E-007 mm Hg) Log Koa (Koawin est ): 11.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0666 Octanol/air (Koa) model: 0.0261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.706 Mackay model : 0.842 Octanol/air (Koa) model: 0.676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0042 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 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): 0.774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2914 Log Koc: 3.464 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 = 2.374 (BCF = 236.6) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 2.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.049E+005 hours (2.104E+004 days) Half-Life from Model Lake : 5.508E+006 hours (2.295E+005 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0104 0.487 1000 Water 12.2 1.44e+003 1000 Soil 84.2 2.88e+003 1000 Sediment 3.57 1.3e+004 0 Persistence Time: 1.87e+003 hr
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