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1-(2,3-Dimethylphenyl)-4-{[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl](phenyl)methyl}piperazine
CCC(C)(C)n1c(nnn1)C(c2ccccc2)N3CCN(CC3)c4cccc(c4C)C
InChI=1S/C25H34N6/c1-6-25(4,5)31-24(26-27-28-31)23(21-12-8-7-9-13-21)30-17-15-29(16-18-30)22-14-10-11-19(2)20(22)3/h7-14,23H,6,15-18H2,1-5H3
OQZQKHQEBJAORX-UHFFFAOYSA-N
CSID:2460187, http://www.chemspider.com/Chemical-Structure.2460187.html (accessed 23:19, May 18, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.11 (Adapted Stein & Brown method) Melting Pt (deg C): 221.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-011 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 1.239 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.396E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1912 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4247 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3822 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3667 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5964 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): 1.27E-006 Pa (9.53E-009 mm Hg) Log Koa (Koawin est ): 15.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36 Octanol/air (Koa) model: 425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.7008 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.429 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.44E+007 Log Koc: 7.158 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 = 3.164 (BCF = 1458) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.094E+008 hours (3.372E+007 days) Half-Life from Model Lake : 8.829E+009 hours (3.679E+008 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000277 0.781 1000 Water 2.93 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 14.9 3.89e+004 0 Persistence Time: 9.25e+003 hr
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