Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,3S,3aR,6S,6aS,9bR)-6-Isocyano-3,6,9-trimethyl-1-(2-methyl-1-propen-1-yl)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-1H-phenalene
C[C@H]1C[C@@H](C2=C(CC[C@H]3[C@H]2[C@@H]1CC[C@]3(C)[N+]#[C-])C)C=C(C)C
InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-18,20H,7-10,12H2,1-5H3/t15-,16-,17+,18-,20+,21-/m0/s1
CGHPOZKMBNAYOT-CEMGKJSLSA-N
CSID:8669664, http://www.chemspider.com/Chemical-Structure.8669664.html (accessed 02:26, Jul 4, 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) = 8.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.52 (Adapted Stein & Brown method) Melting Pt (deg C): 97.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000167 (Modified Grain method) Subcooled liquid VP: 0.000836 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): 0.0007781 log Kow used: 8.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.401E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.45 (KowWin est) Log Kaw used: 1.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4220 Biowin2 (Non-Linear Model) : 0.0503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3296 (weeks-months) Biowin4 (Primary Survey Model) : 3.2651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0638 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3723 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): 0.111 Pa (0.000836 mm Hg) Log Koa (Koawin est ): 6.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: 1.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000971 Mackay model : 0.00215 Octanol/air (Koa) model: 0.000148 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.9200 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.906E+005 Log Koc: 5.839 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 = 2.829 (BCF = 674.9) log Kow used: 8.45 (estimated) Volatilization from Water: Henry LC: 0.915 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.761 hours Half-Life from Model Lake : 163.8 hours (6.827 days) Removal In Wastewater Treatment: Total removal: 94.37 percent Total biodegradation: 0.74 percent Total sludge adsorption: 91.35 percent Total to Air: 2.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00231 0.147 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.08e+003 hr
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