Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(1aR,5S,5aR,6aS,6bS,6cR)-5-[(1E,3E,5E)-5-Methyl-1,3,5-heptatrien-1-yl]octahydro-6bH-cyclopropa[a]oxireno[g]indolizin-6b-ol
C/C=C(\C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2[C@]3(N1CC[C@@H]4[C@H]3O4)O
InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15-,16-,17+/m1/s1
HLRLKFALZVILBO-HRYKOHBRSA-N
CSID:4946175, http://www.chemspider.com/Chemical-Structure.4946175.html (accessed 22:50, May 1, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.73 (Adapted Stein & Brown method) Melting Pt (deg C): 131.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-007 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 231.1 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1021.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.817E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -8.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1192 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1195 (months ) Biowin4 (Primary Survey Model) : 3.0021 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0363 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5198 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): 0.00028 Pa (2.1E-006 mm Hg) Log Koa (Koawin est ): 11.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.182 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.279 Mackay model : 0.462 Octanol/air (Koa) model: 0.936 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.9583 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 Hrs Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 400.5 Log Koc: 2.603 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.263E-002 L/mol-sec Ka Half-Life at pH 7: 17.390 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.903 (BCF = 79.95) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 7.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+007 hours (5.106E+005 days) Half-Life from Model Lake : 1.337E+008 hours (5.57E+006 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.000541 0.74 1000 Water 9.57 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.609 1.3e+004 0 Persistence Time: 2.75e+003 hr
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