Try beta.chemspider
1-(1,3-Benzodioxol-5-ylmethyl)-4-{[1-(2-phenylethyl)-1H-tetrazol-5-yl](2-thienyl)methyl}piperazine
c1ccc(cc1)CCn2c(nnn2)C(c3cccs3)N4CCN(CC4)Cc5ccc6c(c5)OCO6
InChI=1S/C26H28N6O2S/c1-2-5-20(6-3-1)10-11-32-26(27-28-29-32)25(24-7-4-16-35-24)31-14-12-30(13-15-31)18-21-8-9-22-23(17-21)34-19-33-22/h1-9,16-17,25H,10-15,18-19H2
YVSYLHWDHCXCTK-UHFFFAOYSA-N
CSID:566534, http://www.chemspider.com/Chemical-Structure.566534.html (accessed 12:42, Aug 1, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.17 (Adapted Stein & Brown method) Melting Pt (deg C): 266.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-014 (Modified Grain method) Subcooled liquid VP: 2.96E-011 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): 86.28 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1636.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.948E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -14.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4075 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5396 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4837 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6919 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2307 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 16.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 8.93E+003 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 = 505.2294 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.243 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 2.228E+006 Log Koc: 6.348 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 = 1.103 (BCF = 12.68) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 1.47E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.804E+012 hours (3.668E+011 days) Half-Life from Model Lake : 9.604E+013 hours (4.002E+012 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 2.71e-005 0.431 1000 Water 15.2 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.09e+003 hr
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