Try beta.chemspider
- Non-standard isotope
(6,6-~2~H_2_)-5,6,7,8-Tetrahydro-5-quinolinol
[2H]C2([2H])C(O)c1cccnc1CC2
InChI=1S/C9H11NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h2-3,6,9,11H,1,4-5H2/i5D2
LANQCUHPUQHIAO-BFWBPSQCSA-N
CSID:8710232, http://www.chemspider.com/Chemical-Structure.8710232.html (accessed 06:28, Jun 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) = 1.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.36 (Adapted Stein & Brown method) Melting Pt (deg C): 62.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000474 (Modified Grain method) Subcooled liquid VP: 0.00107 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): 1.357e+005 log Kow used: 1.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2791e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.857E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (KowWin est) Log Kaw used: -8.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7353 Biowin2 (Non-Linear Model) : 0.7205 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7404 (weeks-months) Biowin4 (Primary Survey Model) : 3.6747 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3946 Biowin6 (MITI Non-Linear Model): 0.4339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9949 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): 0.143 Pa (0.00107 mm Hg) Log Koa (Koawin est ): 9.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E-005 Octanol/air (Koa) model: 0.000418 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000759 Mackay model : 0.00168 Octanol/air (Koa) model: 0.0323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5730 E-12 cm3/molecule-sec Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.456 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.89 Log Koc: 1.963 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 = 0.248 (BCF = 1.768) log Kow used: 1.23 (estimated) Volatilization from Water: Henry LC: 2.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.931E+006 hours (1.221E+005 days) Half-Life from Model Lake : 3.197E+007 hours (1.332E+006 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.00301 18.9 1000 Water 37.6 900 1000 Soil 62.3 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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