Try beta.chemspider
- Charge
- 4 of 4 defined stereocentres
3-[(4aS,6R,6aS,10bS)-2,3,4,4a,6,6a,7,8,9,10b-Decahydro-1H-benzo[c]chromen-6-yl]-1-methylpyridinium
C[n+]1cccc(c1)[C@H]2[C@H]3CCCC=C3[C@@H]4CCCC[C@@H]4O2
InChI=1S/C19H26NO/c1-20-12-6-7-14(13-20)19-17-10-3-2-8-15(17)16-9-4-5-11-18(16)21-19/h6-8,12-13,16-19H,2-5,9-11H2,1H3/q+1/t16-,17-,18-,19-/m0/s1
RSUINDYISXUKNH-VJANTYMQSA-N
CSID:10046920, http://www.chemspider.com/Chemical-Structure.10046920.html (accessed 18:51, May 21, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.45 (Adapted Stein & Brown method) Melting Pt (deg C): 132.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-006 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 2.761 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.524E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -3.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2648 Biowin2 (Non-Linear Model) : 0.0114 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5620 (weeks-months) Biowin4 (Primary Survey Model) : 3.4276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0726 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6446 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): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 8.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 3.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.8705 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.078E+004 Log Koc: 4.850 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 = 2.671 (BCF = 468.3) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 3.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 254.9 hours (10.62 days) Half-Life from Model Lake : 2922 hours (121.8 days) Removal In Wastewater Treatment: Total removal: 49.67 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.09 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0203 0.478 1000 Water 15.6 900 1000 Soil 75.4 1.8e+003 1000 Sediment 8.91 8.1e+003 0 Persistence Time: 1.14e+003 hr
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