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2-({4-Amino-5-[(4-isopropylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methyl-1-piperidinyl)ethanone
O=C(N1CCC(C)CC1)CSc2nnc(n2N)COc3ccc(cc3)C(C)C
InChI=1S/C20H29N5O2S/c1-14(2)16-4-6-17(7-5-16)27-12-18-22-23-20(25(18)21)28-13-19(26)24-10-8-15(3)9-11-24/h4-7,14-15H,8-13,21H2,1-3H3
DLHCMWTYXQYGAA-UHFFFAOYSA-N
CSID:5961585, http://www.chemspider.com/Chemical-Structure.5961585.html (accessed 10:31, May 10, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.18 (Adapted Stein & Brown method) Melting Pt (deg C): 236.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.6E-012 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 5.72 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 192.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.127E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -16.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9522 Biowin2 (Non-Linear Model) : 0.9424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1202 (months ) Biowin4 (Primary Survey Model) : 3.4795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0571 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6775 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): 1.71E-007 Pa (1.28E-009 mm Hg) Log Koa (Koawin est ): 19.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.6 Octanol/air (Koa) model: 1.58E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.7619 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.840 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.16E+006 Log Koc: 6.065 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 = 1.740 (BCF = 55.01) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 5.63E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.089E+015 hours (8.704E+013 days) Half-Life from Model Lake : 2.279E+016 hours (9.496E+014 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 3.06e-009 3.68 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.378 1.3e+004 0 Persistence Time: 2.74e+003 hr
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