Try beta.chemspider
6,8-Dichloro-2-cyclopropyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
Clc1cc(Cl)cc2c1CN(CC2c3ccccc3)C4CC4
InChI=1S/C18H17Cl2N/c19-13-8-15-16(12-4-2-1-3-5-12)10-21(14-6-7-14)11-17(15)18(20)9-13/h1-5,8-9,14,16H,6-7,10-11H2
WOSRCHOJUSCXJV-UHFFFAOYSA-N
CSID:8077191, http://www.chemspider.com/Chemical-Structure.8077191.html (accessed 04:36, May 22, 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) = 5.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 388.23 (Adapted Stein & Brown method) Melting Pt (deg C): 145.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-007 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 1.713 log Kow used: 5.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.366E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -4.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8419 (months ) Biowin4 (Primary Survey Model) : 2.8357 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1822 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1961 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): 0.00213 Pa (1.6E-005 mm Hg) Log Koa (Koawin est ): 10.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00141 Octanol/air (Koa) model: 0.0026 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0483 Mackay model : 0.101 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.4113 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.918843 E-17 cm3/molecule-sec Half-Life = 0.233 Days (at 7E11 mol/cm3) Half-Life = 5.592 Hrs Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.892E+004 Log Koc: 4.770 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 = 3.588 (BCF = 3876) log Kow used: 5.57 (estimated) Volatilization from Water: Henry LC: 8.58E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1219 hours (50.8 days) Half-Life from Model Lake : 1.345E+004 hours (560.4 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0204 1.31 1000 Water 5 1.44e+003 1000 Soil 46.1 2.88e+003 1000 Sediment 48.9 1.3e+004 0 Persistence Time: 3.03e+003 hr
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