- 2 of 2 defined stereocentres
(2R,11bS)-2-Butyl-11b-methyl-2,3,5,6,11,11b-hexahydro-1H-indolizino[8,7-b]indole
CCCC[C@@H]1C[C@]2(c3c(c4ccccc4[nH]3)CCN2C1)C
InChI=1S/C19H26N2/c1-3-4-7-14-12-19(2)18-16(10-11-21(19)13-14)15-8-5-6-9-17(15)20-18/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t14-,19+/m1/s1
XFRKOROYPDUFGL-KUHUBIRLSA-N
CSID:1307592, http://www.chemspider.com/Chemical-Structure.1307592.html (accessed 19:10, Mar 28, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.37 (Adapted Stein & Brown method) Melting Pt (deg C): 163.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-007 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 39.22 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.734E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -7.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3870 Biowin2 (Non-Linear Model) : 0.0740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3316 (weeks-months) Biowin4 (Primary Survey Model) : 3.1994 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0526 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7960 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): 0.000656 Pa (4.92E-006 mm Hg) Log Koa (Koawin est ): 11.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00457 Octanol/air (Koa) model: 0.132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.142 Mackay model : 0.268 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.1949 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.844E+005 Log Koc: 5.685 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 = 2.551 (BCF = 355.3) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 7.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+006 hours (5.423E+004 days) Half-Life from Model Lake : 1.42E+007 hours (5.916E+005 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00568 1.11 1000 Water 11.3 900 1000 Soil 84.2 1.8e+003 1000 Sediment 4.46 8.1e+003 0 Persistence Time: 1.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight