Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(S)-(4-Chlorophenyl)(phenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
c1ccc(cc1)[C@@H](c2ccc(cc2)Cl)N3CCc4ccccc4C3
InChI=1S/C22H20ClN/c23-21-12-10-19(11-13-21)22(18-7-2-1-3-8-18)24-15-14-17-6-4-5-9-20(17)16-24/h1-13,22H,14-16H2/t22-/m0/s1
CXCQFEOQOQSCFQ-QFIPXVFZSA-N
CSID:1917093, http://www.chemspider.com/Chemical-Structure.1917093.html (accessed 15:18, Jul 6, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.88 (Adapted Stein & Brown method) Melting Pt (deg C): 166.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.6603 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.047E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -6.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3837 Biowin2 (Non-Linear Model) : 0.0267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9471 (months ) Biowin4 (Primary Survey Model) : 2.8491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3544 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8795 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 12.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.773 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.7404 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.39E+006 Log Koc: 6.530 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 = 3.878 (BCF = 7549) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 6.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.544E+005 hours (6432 days) Half-Life from Model Lake : 1.684E+006 hours (7.018E+004 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0146 2.2 1000 Water 2.88 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 53 1.3e+004 0 Persistence Time: 4.25e+003 hr
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