Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1S,3aR,5R,7S,7aS)-1-[(1S)-1-Acetoxyethyl]-7-isopropyl-4-methylene-2-oxooctahydro-1H-inden-5-yl (2Z)-2-methyl-2-butenoate
O=C(O[C@H]([C@H]1C(=O)C[C@H]2/C(=C)[C@H](OC(=O)\C(=C/C)C)C[C@@H](C(C)C)[C@H]12)C)C
InChI=1S/C22H32O5/c1-8-12(4)22(25)27-19-10-16(11(2)3)21-17(13(19)5)9-18(24)20(21)14(6)26-15(7)23/h8,11,14,16-17,19-21H,5,9-10H2,1-4,6-7H3/b12-8-/t14-,16-,17-,19+,20-,21-/m0/s1
ZYTJBCOGBFUTOP-BUTPWUKMSA-N
CSID:8175189, http://www.chemspider.com/Chemical-Structure.8175189.html (accessed 02:22, Jul 8, 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) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.51 (Adapted Stein & Brown method) Melting Pt (deg C): 74.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-006 (Modified Grain method) Subcooled liquid VP: 5.77E-006 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): 0.2837 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.423E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -7.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9235 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6251 (weeks-months) Biowin4 (Primary Survey Model) : 3.7402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4186 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2846 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): 0.000769 Pa (5.77E-006 mm Hg) Log Koa (Koawin est ): 12.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0039 Octanol/air (Koa) model: 0.251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.123 Mackay model : 0.238 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2059 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2790 Log Koc: 3.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.302E-003 L/mol-sec Kb Half-Life at pH 8: 6.652 years Kb Half-Life at pH 7: 66.518 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.067 (BCF = 1167) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.86E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.108E+005 hours (2.545E+004 days) Half-Life from Model Lake : 6.663E+006 hours (2.776E+005 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 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 0.0103 1.27 1000 Water 9.57 900 1000 Soil 73.2 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 1.9e+003 hr
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