Try beta.chemspider
3,4-dihydro-2H-quinoline
c1ccc2c(c1)CCC[N]2
InChI=1S/C9H10N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2
GMTFSYLZPSYKNH-UHFFFAOYSA-N
CSID:10652419, http://www.chemspider.com/Chemical-Structure.10652419.html (accessed 07:15, Jun 6, 2024)
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) = 2.55 Log Kow (Exper. database match) = 2.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 232.63 (Adapted Stein & Brown method) Melting Pt (deg C): 41.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0258 (Mean VP of Antoine & Grain methods) MP (exp database): 20 deg C BP (exp database): 251 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 988.9 log Kow used: 2.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1708.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.572E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (exp database) Log Kaw used: -3.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5051 Biowin2 (Non-Linear Model) : 0.4471 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6950 (weeks-months) Biowin4 (Primary Survey Model) : 3.4787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1748 Biowin6 (MITI Non-Linear Model): 0.1523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1853 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): 3.37 Pa (0.0253 mm Hg) Log Koa (Koawin est ): 6.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-007 Octanol/air (Koa) model: 4.34E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.21E-005 Mackay model : 7.11E-005 Octanol/air (Koa) model: 3.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2168 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.16E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.7 Log Koc: 2.363 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 = 1.063 (BCF = 11.57) log Kow used: 2.29 (expkow database) Volatilization from Water: Henry LC: 2.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 251.4 hours (10.48 days) Half-Life from Model Lake : 2840 hours (118.3 days) Removal In Wastewater Treatment: Total removal: 2.77 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.219 3.94 1000 Water 26 900 1000 Soil 73.6 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 868 hr
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