Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(6Z,8S,8aS)-6-[(2R,4E,6S)-6-Hydroxy-2,5-dimethyl-4-octen-1-ylidene]-8-methyloctahydro-8-indolizinol
CC[C@@H](/C(=C/C[C@@H](C)/C=C\1/C[C@]([C@@H]2CCCN2C1)(C)O)/C)O
InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14-,17+,18+,19+/m1/s1
CUBVJLHFQCEJGM-SZIIBLSRSA-N
CSID:9154941, http://www.chemspider.com/Chemical-Structure.9154941.html (accessed 06:47, Jun 18, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.35 (Adapted Stein & Brown method) Melting Pt (deg C): 148.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-009 (Modified Grain method) Subcooled liquid VP: 8.16E-008 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): 16.26 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1858.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.132E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -7.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3707 Biowin2 (Non-Linear Model) : 0.0150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2127 (months ) Biowin4 (Primary Survey Model) : 3.0921 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0639 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7459 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): 1.09E-005 Pa (8.16E-008 mm Hg) Log Koa (Koawin est ): 11.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.276 Octanol/air (Koa) model: 0.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.9549 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.633 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.2 Log Koc: 2.705 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 = 2.764 (BCF = 581.1) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 9.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.078E+006 hours (4.493E+004 days) Half-Life from Model Lake : 1.176E+007 hours (4.902E+005 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0056 0.24 1000 Water 11.4 1.44e+003 1000 Soil 77.3 2.88e+003 1000 Sediment 11.3 1.3e+004 0 Persistence Time: 1.9e+003 hr
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