Try beta.chemspider
7-Phenyl-1,2,3,4-tetrahydroisoquinoline
c1ccc(cc1)c2ccc3c(c2)CNCC3
InChI=1S/C15H15N/c1-2-4-12(5-3-1)14-7-6-13-8-9-16-11-15(13)10-14/h1-7,10,16H,8-9,11H2
UQIVTFOULAOFAA-UHFFFAOYSA-N
CSID:30025, http://www.chemspider.com/Chemical-Structure.30025.html (accessed 08:18, May 13, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.26 (Adapted Stein & Brown method) Melting Pt (deg C): 117.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method) Subcooled liquid VP: 9.37E-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): 400.2 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.844E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -5.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9845 Biowin2 (Non-Linear Model) : 0.9713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7083 (weeks-months) Biowin4 (Primary Survey Model) : 3.5254 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0969 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2190 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): 0.0125 Pa (9.37E-005 mm Hg) Log Koa (Koawin est ): 9.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 0.000387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0086 Mackay model : 0.0188 Octanol/air (Koa) model: 0.03 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.1610 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.917E+004 Log Koc: 4.593 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 = 2.004 (BCF = 100.9) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 5.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.687E+004 hours (703.1 days) Half-Life from Model Lake : 1.842E+005 hours (7675 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0878 2.64 1000 Water 16.5 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.23 8.1e+003 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight