Try beta.chemspider
2-Phenyl-1,2,3,4-tetrahydroisoquinoline
C1CN(CC2=CC=CC=C21)C3=CC=CC=C3
InChI=1S/C15H15N/c1-2-8-15(9-3-1)16-11-10-13-6-4-5-7-14(13)12-16/h1-9H,10-12H2
ONQBUHWENXKHHP-UHFFFAOYSA-N
CSID:9496707, http://www.chemspider.com/Chemical-Structure.9496707.html (accessed 05:44, Jun 6, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.08 (Adapted Stein & Brown method) Melting Pt (deg C): 97.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000106 (Modified Grain method) Subcooled liquid VP: 0.000538 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): 14.65 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.993E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -3.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6254 Biowin2 (Non-Linear Model) : 0.5474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4290 (weeks-months) Biowin4 (Primary Survey Model) : 3.1941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0130 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1286 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): 0.0717 Pa (0.000538 mm Hg) Log Koa (Koawin est ): 7.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18E-005 Octanol/air (Koa) model: 1.83E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00151 Mackay model : 0.00333 Octanol/air (Koa) model: 0.00146 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.9767 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6546 Log Koc: 3.816 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 = 2.390 (BCF = 245.6) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 3.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 253.6 hours (10.57 days) Half-Life from Model Lake : 2887 hours (120.3 days) Removal In Wastewater Treatment: Total removal: 30.63 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.18 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0653 1.48 1000 Water 16.9 900 1000 Soil 79 1.8e+003 1000 Sediment 4.07 8.1e+003 0 Persistence Time: 1.09e+003 hr
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