Try beta.chemspider
(4-Benzyl-1-piperidinyl)(4-bromo-5-ethyl-2-thienyl)methanone
CCc1c(cc(s1)C(=O)N2CCC(CC2)Cc3ccccc3)Br
InChI=1S/C19H22BrNOS/c1-2-17-16(20)13-18(23-17)19(22)21-10-8-15(9-11-21)12-14-6-4-3-5-7-14/h3-7,13,15H,2,8-12H2,1H3
XPTXCSMLHZDHPJ-UHFFFAOYSA-N
CSID:3697391, http://www.chemspider.com/Chemical-Structure.3697391.html (accessed 09:45, May 22, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.33 (Adapted Stein & Brown method) Melting Pt (deg C): 199.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 0.02758 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056233 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.950E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -7.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8980 Biowin2 (Non-Linear Model) : 0.8028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0142 (months ) Biowin4 (Primary Survey Model) : 3.2014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1320 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8499 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): 1.93E-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 13.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0324 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.299E+005 Log Koc: 5.114 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 = 3.892 (BCF = 7794) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 3.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.101E+006 hours (1.292E+005 days) Half-Life from Model Lake : 3.383E+007 hours (1.409E+006 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 0.00775 6.26 1000 Water 2.56 1.44e+003 1000 Soil 49.6 2.88e+003 1000 Sediment 47.8 1.3e+004 0 Persistence Time: 4.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight