Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,4aS,8aS)-1-(4-Methoxybenzyl)octahydro-4a(2H)-isoquinolinol
O(c1ccc(cc1)C[C@@H]3NCC[C@@]2(O)CCCC[C@H]23)C
InChI=1S/C17H25NO2/c1-20-14-7-5-13(6-8-14)12-16-15-4-2-3-9-17(15,19)10-11-18-16/h5-8,15-16,18-19H,2-4,9-12H2,1H3/t15-,16-,17-/m0/s1
PANQQHGRCGEZCM-ULQDDVLXSA-N
CSID:5400124, http://www.chemspider.com/Chemical-Structure.5400124.html (accessed 15:38, Jun 14, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.50 (Adapted Stein & Brown method) Melting Pt (deg C): 146.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 3.76E-007 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): 446 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1271.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -9.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7729 Biowin2 (Non-Linear Model) : 0.7875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2699 (weeks-months) Biowin4 (Primary Survey Model) : 3.3488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3098 Biowin6 (MITI Non-Linear Model): 0.0793 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3671 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): 5.01E-005 Pa (3.76E-007 mm Hg) Log Koa (Koawin est ): 12.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0598 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.827 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.4202 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2376 Log Koc: 3.376 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 = 1.635 (BCF = 43.15) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 5.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783E+008 hours (7.428E+006 days) Half-Life from Model Lake : 1.945E+009 hours (8.103E+007 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.000148 1.67 1000 Water 12.7 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.31 8.1e+003 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight