- 5 of 5 defined stereocentres
(6aS,8R,9S,10R,10aS)-8-Chloro-10-isocyano-6,6,9-trimethyl-9-vinyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole
C[C@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)Cl)C=C
InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1
ADPQVXWEVQETCB-AGPIPWNKSA-N
CSID:17229146, http://www.chemspider.com/Chemical-Structure.17229146.html (accessed 10:31, 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) = 6.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.79 (Adapted Stein & Brown method) Melting Pt (deg C): 163.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 0.01134 log Kow used: 6.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.977E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.80 (KowWin est) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2163 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7032 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0597 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8855 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): 0.000541 Pa (4.06E-006 mm Hg) Log Koa (Koawin est ): 11.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00554 Octanol/air (Koa) model: 0.0774 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.167 Mackay model : 0.307 Octanol/air (Koa) model: 0.861 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.4546 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.379E+006 Log Koc: 6.376 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 = 4.533 (BCF = 3.415e+004) log Kow used: 6.80 (estimated) Volatilization from Water: Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2206 hours (91.92 days) Half-Life from Model Lake : 2.422E+004 hours (1009 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.96 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 0.0049 1.08 1000 Water 0.902 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.2 3.89e+004 0 Persistence Time: 1.03e+004 hr
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