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N-{3-[(4-Benzyl-1-piperidinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-4-methylbenzamide
Cc1ccc(cc1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N4CCC(CC4)Cc5ccccc5
InChI=1S/C29H32N2O2S/c1-20-11-13-23(14-12-20)27(32)30-28-26(24-9-5-6-10-25(24)34-28)29(33)31-17-15-22(16-18-31)19-21-7-3-2-4-8-21/h2-4,7-8,11-14,22H,5-6,9-10,15-19H2,1H3,(H,30,32)
CKCDHDWCZJSJEO-UHFFFAOYSA-N
CSID:1421318, http://www.chemspider.com/Chemical-Structure.1421318.html (accessed 02:56, Jul 8, 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) = 7.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.82 (Adapted Stein & Brown method) Melting Pt (deg C): 293.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-016 (Modified Grain method) Subcooled liquid VP: 8.35E-013 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): 0.0006842 log Kow used: 7.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.753E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.25 (KowWin est) Log Kaw used: -11.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2896 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7689 (months ) Biowin4 (Primary Survey Model) : 3.3074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3616 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3581 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): 1.11E-010 Pa (8.35E-013 mm Hg) Log Koa (Koawin est ): 18.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E+004 Octanol/air (Koa) model: 4.43E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.2265 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+006 Log Koc: 6.014 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 = 4.463 (BCF = 2.902e+004) log Kow used: 7.25 (estimated) Volatilization from Water: Henry LC: 2.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.282E+009 hours (2.201E+008 days) Half-Life from Model Lake : 5.762E+010 hours (2.401E+009 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0114 1.2 1000 Water 1.48 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.69e+003 hr
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