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(4-Benzyl-1-piperazinyl){2-[(2-methoxyethyl)sulfanyl]phenyl}methanone
COCCSc1ccccc1C(=O)N2CCN(CC2)Cc3ccccc3
InChI=1S/C21H26N2O2S/c1-25-15-16-26-20-10-6-5-9-19(20)21(24)23-13-11-22(12-14-23)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3
XRDYLPQBBHHDJE-UHFFFAOYSA-N
CSID:1658355, http://www.chemspider.com/Chemical-Structure.1658355.html (accessed 02:04, Jul 4, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.14 (Adapted Stein & Brown method) Melting Pt (deg C): 211.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-010 (Modified Grain method) Subcooled liquid VP: 3.24E-008 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): 46 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.603E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3568 Biowin2 (Non-Linear Model) : 0.0318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0847 (months ) Biowin4 (Primary Survey Model) : 3.2258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1505 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2196 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): 4.32E-006 Pa (3.24E-008 mm Hg) Log Koa (Koawin est ): 16.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.694 Octanol/air (Koa) model: 1.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.1146 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.142E+004 Log Koc: 4.331 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 = 1.107 (BCF = 12.81) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.973E+012 hours (4.156E+011 days) Half-Life from Model Lake : 1.088E+014 hours (4.533E+012 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 2.7e-008 1.51 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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