- 3 of 3 defined stereocentres
(6S,6aS,10aR)-6-(1H-Indol-3-yl)-7,7,9-trimethyl-5,6,6a,7,8,10a-hexahydroindeno[2,1-b]indole
CC1=C[C@H]2c3c4ccccc4[nH]c3[C@@H]([C@H]2C(C1)(C)C)c5c[nH]c6c5cccc6
InChI=1S/C26H26N2/c1-15-12-18-22-17-9-5-7-11-21(17)28-25(22)23(24(18)26(2,3)13-15)19-14-27-20-10-6-4-8-16(19)20/h4-12,14,18,23-24,27-28H,13H2,1-3H3/t18-,23+,24-/m0/s1
CZJCZWZKBWLSQX-GLYQVZKVSA-N
CSID:112041, http://www.chemspider.com/Chemical-Structure.112041.html (accessed 11:39, Apr 20, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.55 (Adapted Stein & Brown method) Melting Pt (deg C): 222.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-011 (Modified Grain method) Subcooled liquid VP: 8.26E-009 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): 0.01247 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00094661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.483E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -8.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2100 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9673 (months ) Biowin4 (Primary Survey Model) : 2.9886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3521 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0696 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): 1.1E-006 Pa (8.26E-009 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72 Octanol/air (Koa) model: 225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 399.9893 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.253 Min Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.576E+006 Log Koc: 6.746 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 = 4.346 (BCF = 2.216e+004) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 9.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+007 hours (4.942E+005 days) Half-Life from Model Lake : 1.294E+008 hours (5.391E+006 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.00164 0.158 1000 Water 1.89 1.44e+003 1000 Soil 32.6 2.88e+003 1000 Sediment 65.5 1.3e+004 0 Persistence Time: 4.4e+003 hr
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