Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1R,4aS,8aS)-1-Benzyl-4a-hydroxydecahydroisoquinolinium
O[C@]12CCCC[C@H]1[C@H]([NH2+]CC2)Cc3ccccc3
InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2/p+1/t14-,15+,16-/m0/s1
ZNBXUIHEGUGLBC-XHSDSOJGSA-O
CSID:5651744, http://www.chemspider.com/Chemical-Structure.5651744.html (accessed 02:54, May 18, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.85 (Adapted Stein & Brown method) Melting Pt (deg C): 132.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 1.83E-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): 770.7 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2407.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.367E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -8.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7834 Biowin2 (Non-Linear Model) : 0.7837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4164 (weeks-months) Biowin4 (Primary Survey Model) : 3.3199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2117 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3428 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): 0.000244 Pa (1.83E-006 mm Hg) Log Koa (Koawin est ): 11.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0123 Octanol/air (Koa) model: 0.0581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.308 Mackay model : 0.496 Octanol/air (Koa) model: 0.823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.2369 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3338 Log Koc: 3.523 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 = 1.573 (BCF = 37.39) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 9.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.958E+006 hours (4.149E+005 days) Half-Life from Model Lake : 1.086E+008 hours (4.526E+006 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.00106 1.96 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.268 8.1e+003 0 Persistence Time: 1.75e+003 hr
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