Try beta.chemspider
1-[(4-Chlorophenyl)sulfonyl]-6-ethyl-1,2,3,4-tetrahydroquinoline
CCc1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)Cl
InChI=1S/C17H18ClNO2S/c1-2-13-5-10-17-14(12-13)4-3-11-19(17)22(20,21)16-8-6-15(18)7-9-16/h5-10,12H,2-4,11H2,1H3
JYJIGRPKUKINHG-UHFFFAOYSA-N
CSID:1248760, http://www.chemspider.com/Chemical-Structure.1248760.html (accessed 21:57, Apr 28, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.52 (Adapted Stein & Brown method) Melting Pt (deg C): 189.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-009 (Modified Grain method) Subcooled liquid VP: 5.05E-007 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): 0.08589 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.980E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -3.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5146 Biowin2 (Non-Linear Model) : 0.0678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1007 (months ) Biowin4 (Primary Survey Model) : 3.0608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2948 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7974 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): 6.73E-005 Pa (5.05E-007 mm Hg) Log Koa (Koawin est ): 9.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 0.0011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.0812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0702 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.881 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.603E+004 Log Koc: 4.415 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 = 3.757 (BCF = 5715) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 3.35E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 322.2 hours (13.42 days) Half-Life from Model Lake : 3668 hours (152.8 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0767 7.76 1000 Water 3.64 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 52.3 1.3e+004 0 Persistence Time: 3.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight