Try beta.chemspider
5-[2-(2,4-Dichlorophenyl)ethyl]-5,6,7,8-tetrahydroisoquinoline
c1cc(c(cc1Cl)Cl)CCC2CCCc3c2ccnc3
InChI=1S/C17H17Cl2N/c18-15-7-6-13(17(19)10-15)5-4-12-2-1-3-14-11-20-9-8-16(12)14/h6-12H,1-5H2
XHCIIJVRZVRJLD-UHFFFAOYSA-N
CSID:409724, http://www.chemspider.com/Chemical-Structure.409724.html (accessed 16:25, Apr 29, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.13 (Adapted Stein & Brown method) Melting Pt (deg C): 144.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 0.4495 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-007 atm-m3/mole Group Method: 5.60E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.861E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -4.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.342 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2464 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6705 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8509 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2030 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4390 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): 0.0024 Pa (1.8E-005 mm Hg) Log Koa (Koawin est ): 11.342 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00125 Octanol/air (Koa) model: 0.054 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0432 Mackay model : 0.0909 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7537 E-12 cm3/molecule-sec Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.920 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.261E+005 Log Koc: 5.101 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 = 4.439 (BCF = 2.75e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 5.6E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.83E+004 hours (762.4 days) Half-Life from Model Lake : 1.998E+005 hours (8323 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.0309 21.8 1000 Water 0.826 4.32e+003 1000 Soil 49.2 8.64e+003 1000 Sediment 49.9 3.89e+004 0 Persistence Time: 1.24e+004 hr
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