- 4 of 4 defined stereocentres
(6aS,9R,10R,10aS)-10-Isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole
C[C@]1([C@@H]2[C@H]([C@H]([C@](CC2)(C=C)C)[N+]#[C-])c3c4c1cccc4[nH]c3)C
InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1
SLUFHMQYBPOTFZ-ZRRCRCOKSA-N
CSID:10375686, http://www.chemspider.com/Chemical-Structure.10375686.html (accessed 14:13, Nov 28, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.41 (Adapted Stein & Brown method) Melting Pt (deg C): 148.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-007 (Modified Grain method) Subcooled liquid VP: 1.34E-005 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): 0.002009 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -4.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3441 Biowin2 (Non-Linear Model) : 0.0264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9525 (months ) Biowin4 (Primary Survey Model) : 2.9646 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0489 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0303 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): 0.00179 Pa (1.34E-005 mm Hg) Log Koa (Koawin est ): 10.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00168 Octanol/air (Koa) model: 0.018 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0572 Mackay model : 0.118 Octanol/air (Koa) model: 0.59 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4395 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.888 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): 0.0878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+006 Log Koc: 6.153 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 = 4.394 (BCF = 2.48e+004) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 1.39E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 736.7 hours (30.7 days) Half-Life from Model Lake : 8183 hours (341 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.0542 5.57 1000 Water 1.82 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.44e+003 hr
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