Try beta.chemspider
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CN1CCc2ccccc2C1
InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3
KYXSVGVQGFPNRQ-UHFFFAOYSA-N
CSID:14623, http://www.chemspider.com/Chemical-Structure.14623.html (accessed 10:59, May 11, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.39 (Adapted Stein & Brown method) Melting Pt (deg C): 31.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0861 (Modified Grain method) Subcooled liquid VP: 0.0979 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): 1.688e+004 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4409.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.881E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -4.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5269 Biowin2 (Non-Linear Model) : 0.3257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5442 (weeks-months) Biowin4 (Primary Survey Model) : 3.2788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1309 Biowin6 (MITI Non-Linear Model): 0.1114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9492 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): 13.1 Pa (0.0979 mm Hg) Log Koa (Koawin est ): 6.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-007 Octanol/air (Koa) model: 3.83E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.3E-006 Mackay model : 1.84E-005 Octanol/air (Koa) model: 3.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.6867 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.370 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1262 Log Koc: 3.101 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 = 0.808 (BCF = 6.43) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 498 hours (20.75 days) Half-Life from Model Lake : 5535 hours (230.6 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.175 2.74 1000 Water 32 900 1000 Soil 67.7 1.8e+003 1000 Sediment 0.118 8.1e+003 0 Persistence Time: 776 hr
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