Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3aR,4S,6R,6aS,9aS,9bS)-1-Isocyano-1,4-dimethyl-7-methylene-6-(2-methyl-2-propen-1-yl)dodecahydro-1H-phenalene
CC(=C)C[C@H]1C[C@H](C)[C@H]3CC[C@](C)([N+]#[C-])[C@H]2CCC(=C)[C@@H]1[C@@H]23
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/h15-20H,1,3,7-12H2,2,4-5H3/t15-,16-,17+,18-,19-,20+,21-/m0/s1
IHQUZDWCMMAOFI-QQKCOMIHSA-N
CSID:10470065, http://www.chemspider.com/Chemical-Structure.10470065.html (accessed 03:09, 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) = 8.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 316.88 (Adapted Stein & Brown method) Melting Pt (deg C): 87.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000384 (Modified Grain method) Subcooled liquid VP: 0.00152 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): 0.0007372 log Kow used: 8.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.039E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.47 (KowWin est) Log Kaw used: 1.357 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.113 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) : 0.1434 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3683 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): 0.203 Pa (0.00152 mm Hg) Log Koa (Koawin est ): 7.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E-005 Octanol/air (Koa) model: 3.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000534 Mackay model : 0.00118 Octanol/air (Koa) model: 0.000255 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5308 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.000859 (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 = 2.792 (BCF = 618.8) log Kow used: 8.47 (estimated) Volatilization from Water: Henry LC: 0.556 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.762 hours Half-Life from Model Lake : 163.8 hours (6.827 days) Removal In Wastewater Treatment: Total removal: 94.23 percent Total biodegradation: 0.76 percent Total sludge adsorption: 92.12 percent Total to Air: 1.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0255 1.67 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
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