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3-{1-[2-Nitro-4-(1-pyrrolidinylsulfonyl)phenyl]-3-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
c1cc(c(cc1S(=O)(=O)N2CCCC2)[N+](=O)[O-])N3CCCC(C3)c4nnc5n4CCCCC5
InChI=1S/C22H30N6O4S/c29-28(30)20-15-18(33(31,32)26-12-4-5-13-26)9-10-19(20)25-11-6-7-17(16-25)22-24-23-21-8-2-1-3-14-27(21)22/h9-10,15,17H,1-8,11-14,16H2
KLZVWYZPLVSMPQ-UHFFFAOYSA-N
CSID:11752686, http://www.chemspider.com/Chemical-Structure.11752686.html (accessed 23:00, Apr 25, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.96 (Adapted Stein & Brown method) Melting Pt (deg C): 342.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.98E-023 (Modified Grain method) Subcooled liquid VP: 2.49E-019 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): 9.002 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.157E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -21.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4252 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7437 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7365 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6009 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6061 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): 3.32E-017 Pa (2.49E-019 mm Hg) Log Koa (Koawin est ): 23.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+010 Octanol/air (Koa) model: 9.84E+010 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 = 55.9491 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.294 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.494E+006 Log Koc: 6.929 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 = 1.154 (BCF = 14.27) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 1.57E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.133E+019 hours (3.389E+018 days) Half-Life from Model Lake : 8.872E+020 hours (3.697E+019 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 0.000526 4.59 1000 Water 13.8 4.32e+003 1000 Soil 86.1 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.34e+003 hr
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