Try beta.chemspider
7-Bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinoline
Brc1ccc2c(c1)NCCC2(C)C
InChI=1S/C11H14BrN/c1-11(2)5-6-13-10-7-8(12)3-4-9(10)11/h3-4,7,13H,5-6H2,1-2H3
LHPIITJPRRZXEX-UHFFFAOYSA-N
CSID:8927844, http://www.chemspider.com/Chemical-Structure.8927844.html (accessed 01:49, Jul 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.52 (Adapted Stein & Brown method) Melting Pt (deg C): 94.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000423 (Modified Grain method) Subcooled liquid VP: 0.002 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): 321.4 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1890.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.159E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -3.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5569 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5098 (weeks-months) Biowin4 (Primary Survey Model) : 3.4265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2542 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4185 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): 0.267 Pa (0.002 mm Hg) Log Koa (Koawin est ): 6.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E-005 Octanol/air (Koa) model: 2.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000406 Mackay model : 0.000899 Octanol/air (Koa) model: 0.000173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.8081 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.288400 E-17 cm3/molecule-sec Half-Life = 3.974 Days (at 7E11 mol/cm3) Half-Life = 95.367 Hrs Fraction sorbed to airborne particulates (phi): 0.000653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2503 Log Koc: 3.398 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 = 1.941 (BCF = 87.32) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 7.49E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 122.7 hours (5.113 days) Half-Life from Model Lake : 1469 hours (61.19 days) Removal In Wastewater Treatment: Total removal: 11.89 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.34 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0755 1.59 1000 Water 17.8 900 1000 Soil 81 1.8e+003 1000 Sediment 1.09 8.1e+003 0 Persistence Time: 1.04e+003 hr
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