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6-Chloro-1,2,3,4-tetrahydroisoquinoline
C1CNCC2=C1C=C(C=C2)Cl
InChI=1S/C9H10ClN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5,11H,3-4,6H2
NSURINBXOVVUNR-UHFFFAOYSA-N
CSID:9964268, http://www.chemspider.com/Chemical-Structure.9964268.html (accessed 09:14, Jun 5, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.62 (Adapted Stein & Brown method) Melting Pt (deg C): 56.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.012 (Modified Grain method) Subcooled liquid VP: 0.0232 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): 3452 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6958 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 : 8.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.668E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -3.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7102 Biowin2 (Non-Linear Model) : 0.4714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6800 (weeks-months) Biowin4 (Primary Survey Model) : 3.5485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3255 Biowin6 (MITI Non-Linear Model): 0.0800 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4181 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): 3.09 Pa (0.0232 mm Hg) Log Koa (Koawin est ): 6.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-007 Octanol/air (Koa) model: 3.17E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-005 Mackay model : 7.76E-005 Octanol/air (Koa) model: 2.54E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.8218 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.669 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.509580 E-17 cm3/molecule-sec Half-Life = 0.153 Days (at 7E11 mol/cm3) Half-Life = 3.663 Hrs Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1019 Log Koc: 3.008 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 = 1.347 (BCF = 22.21) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 8.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 88.86 hours (3.702 days) Half-Life from Model Lake : 1078 hours (44.91 days) Removal In Wastewater Treatment: Total removal: 4.11 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.52 percent Total to Air: 0.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0541 0.98 1000 Water 21.4 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.238 8.1e+003 0 Persistence Time: 936 hr
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