- 2 of 2 defined stereocentres
(3aR,8aS)-6-Bromo-1-methyl-3a,8-bis(3-methyl-2-buten-1-yl)-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole
CC(=CC[C@]12CCN([C@H]1N(c3c2ccc(c3)Br)CC=C(C)C)C)C
InChI=1S/C21H29BrN2/c1-15(2)8-10-21-11-13-23(5)20(21)24(12-9-16(3)4)19-14-17(22)6-7-18(19)21/h6-9,14,20H,10-13H2,1-5H3/t20-,21+/m0/s1
AXCACHVTDPCEAS-LEWJYISDSA-N
CSID:115485, http://www.chemspider.com/Chemical-Structure.115485.html (accessed 08:19, Mar 29, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.52 (Adapted Stein & Brown method) Melting Pt (deg C): 171.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.56E-008 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 1.609 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.726E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -3.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0784 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6459 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5919 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2678 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2028 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): 0.000371 Pa (2.78E-006 mm Hg) Log Koa (Koawin est ): 8.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00809 Octanol/air (Koa) model: 8.49E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.393 Octanol/air (Koa) model: 0.00675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 493.0967 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.618 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.288406 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.125 Min Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.955E+005 Log Koc: 5.695 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 = 3.225 (BCF = 1678) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 8.91E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 131.7 hours (5.487 days) Half-Life from Model Lake : 1602 hours (66.75 days) Removal In Wastewater Treatment: Total removal: 80.66 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.89 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00174 0.198 1000 Water 3.96 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 23.9 3.89e+004 0 Persistence Time: 5.75e+003 hr
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