7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline
c1cc(c(c2c1CCNC2)Cl)Cl
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
WFPUBEDBBOGGIQ-UHFFFAOYSA-N
CSID:110451, http://www.chemspider.com/Chemical-Structure.110451.html (accessed 18:58, Dec 9, 2023)
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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.13 (Adapted Stein & Brown method) Melting Pt (deg C): 81.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0011 (Modified Grain method) Subcooled liquid VP: 0.00385 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): 1110 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 777.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.635E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -4.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4950 Biowin2 (Non-Linear Model) : 0.0993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2890 (weeks-months) Biowin4 (Primary Survey Model) : 3.2002 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0813 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2312 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): 0.513 Pa (0.00385 mm Hg) Log Koa (Koawin est ): 7.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E-006 Octanol/air (Koa) model: 1.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000211 Mackay model : 0.000467 Octanol/air (Koa) model: 0.00146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7314 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000339 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2835 Log Koc: 3.453 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 = 1.638 (BCF = 43.46) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 3.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2320 hours (96.66 days) Half-Life from Model Lake : 2.543E+004 hours (1059 days) Removal In Wastewater Treatment: Total removal: 6.06 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.132 3.03 1000 Water 19.2 900 1000 Soil 80.2 1.8e+003 1000 Sediment 0.478 8.1e+003 0 Persistence Time: 1.04e+003 hr
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