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1-(4-Bromobenzoyl)-N-cycloheptyl-4-piperidinecarboxamide
c1cc(ccc1C(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)Br
InChI=1S/C20H27BrN2O2/c21-17-9-7-16(8-10-17)20(25)23-13-11-15(12-14-23)19(24)22-18-5-3-1-2-4-6-18/h7-10,15,18H,1-6,11-14H2,(H,22,24)
STIWEMURFXHXLF-UHFFFAOYSA-N
CSID:867737, http://www.chemspider.com/Chemical-Structure.867737.html (accessed 03:12, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.94 (Adapted Stein & Brown method) Melting Pt (deg C): 232.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-011 (Modified Grain method) Subcooled liquid VP: 2.35E-009 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): 0.8068 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.904 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.168E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -9.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8636 Biowin2 (Non-Linear Model) : 0.7169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0546 (months ) Biowin4 (Primary Survey Model) : 3.5174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8026 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): 3.13E-007 Pa (2.35E-009 mm Hg) Log Koa (Koawin est ): 13.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57 Octanol/air (Koa) model: 14.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.7132 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9819 Log Koc: 3.992 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 = 2.486 (BCF = 306.3) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+008 hours (8.792E+006 days) Half-Life from Model Lake : 2.302E+009 hours (9.592E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0128 4.09 1000 Water 8.87 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 3.73 1.3e+004 0 Persistence Time: 2.72e+003 hr
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