Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,4aS,8aR)-2-(2-Chlorobenzyl)-1-(2,5-dimethoxyphenyl)octahydro-4a(2H)-isoquinolinol
Clc1ccccc1CN4CC[C@@]2(O)CCCC[C@@H]2[C@H]4c3cc(OC)ccc3OC
InChI=1S/C24H30ClNO3/c1-28-18-10-11-22(29-2)19(15-18)23-20-8-5-6-12-24(20,27)13-14-26(23)16-17-7-3-4-9-21(17)25/h3-4,7,9-11,15,20,23,27H,5-6,8,12-14,16H2,1-2H3/t20-,23-,24+/m1/s1
GLHGQZPOQWRWTJ-HUVFLSCGSA-N
CSID:5878816, http://www.chemspider.com/Chemical-Structure.5878816.html (accessed 21:12, Aug 8, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.25 (Adapted Stein & Brown method) Melting Pt (deg C): 212.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-012 (Modified Grain method) Subcooled liquid VP: 1.97E-010 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): 0.5971 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.842E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -11.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2417 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4902 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1013 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): 2.63E-008 Pa (1.97E-010 mm Hg) Log Koa (Koawin est ): 17.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 114 Octanol/air (Koa) model: 4.84E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.2861 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.269E+004 Log Koc: 4.917 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 = 3.464 (BCF = 2914) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 3.19E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.743E+010 hours (1.56E+009 days) Half-Life from Model Lake : 4.084E+011 hours (1.701E+010 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.000248 1.43 1000 Water 2.16 4.32e+003 1000 Soil 72.8 8.64e+003 1000 Sediment 25 3.89e+004 0 Persistence Time: 1.06e+004 hr
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