- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-2-Methyl-4-[(3aR,8aR)-1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl]-2-buten-1-ol
C/C(=C\C[C@]12CCN([C@H]1Nc3c2cccc3)C)/CO
InChI=1S/C16H22N2O/c1-12(11-19)7-8-16-9-10-18(2)15(16)17-14-6-4-3-5-13(14)16/h3-7,15,17,19H,8-11H2,1-2H3/b12-7+/t15-,16-/m1/s1
YUFJTBNXHFFQKN-PWEFJHHISA-N
CSID:4942964, http://www.chemspider.com/Chemical-Structure.4942964.html (accessed 01:41, Nov 29, 2023)
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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.10 (Adapted Stein & Brown method) Melting Pt (deg C): 153.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 4694 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17642 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 : 2.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.470E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -8.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1603 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1863 (months ) Biowin4 (Primary Survey Model) : 3.0546 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1203 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4810 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): 5.51E-005 Pa (4.13E-007 mm Hg) Log Koa (Koawin est ): 10.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0545 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.3102 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.474 Min 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): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 508.8 Log Koc: 2.707 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 = 0.150 (BCF = 1.413) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.223E+007 hours (1.343E+006 days) Half-Life from Model Lake : 3.516E+008 hours (1.465E+007 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 0.000699 0.365 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.79e+003 hr
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