Try beta.chemspider
N-(3-{[4-(2-Chlorophenyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CC(=O)Nc1c(c2c(s1)CCCC2)CN3CCN(CC3)c4ccccc4Cl
InChI=1S/C21H26ClN3OS/c1-15(26)23-21-17(16-6-2-5-9-20(16)27-21)14-24-10-12-25(13-11-24)19-8-4-3-7-18(19)22/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,23,26)
VGIREBHMPOCQDU-UHFFFAOYSA-N
CSID:3982291, http://www.chemspider.com/Chemical-Structure.3982291.html (accessed 02:03, May 2, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.06 (Adapted Stein & Brown method) Melting Pt (deg C): 238.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-012 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 1.279 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1360.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.070E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -10.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1724 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5360 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7290 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2860 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6792 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): 1.36E-007 Pa (1.02E-009 mm Hg) Log Koa (Koawin est ): 14.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.1 Octanol/air (Koa) model: 67.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.6378 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.126 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.744E+004 Log Koc: 4.829 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 = 2.324 (BCF = 211.1) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 7.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.559E+009 hours (6.494E+007 days) Half-Life from Model Lake : 1.7E+010 hours (7.085E+008 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.000691 0.104 1000 Water 5.68 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 2.02 3.89e+004 0 Persistence Time: 5.36e+003 hr
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