Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(R)-[1-(3-Chlorophenyl)-1H-tetrazol-5-yl](4-nitrophenyl)methyl]piperidine
[O-][N+](=O)c1ccc(cc1)[C@H](c3nnnn3c2cc(Cl)ccc2)N4CCCCC4
InChI=1S/C19H19ClN6O2/c20-15-5-4-6-17(13-15)25-19(21-22-23-25)18(24-11-2-1-3-12-24)14-7-9-16(10-8-14)26(27)28/h4-10,13,18H,1-3,11-12H2/t18-/m1/s1
FXONZSGHJKBGNC-GOSISDBHSA-N
CSID:5584043, http://www.chemspider.com/Chemical-Structure.5584043.html (accessed 05:31, Jun 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.95 (Adapted Stein & Brown method) Melting Pt (deg C): 225.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-011 (Modified Grain method) Subcooled liquid VP: 5.35E-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): 16.35 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -13.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1351 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6868 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7106 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5861 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1855 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): 7.13E-007 Pa (5.35E-009 mm Hg) Log Koa (Koawin est ): 17.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21 Octanol/air (Koa) model: 4.98E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.8475 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.361E+006 Log Koc: 6.867 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 = 1.913 (BCF = 81.77) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 2.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.95E+012 hours (1.646E+011 days) Half-Life from Model Lake : 4.309E+013 hours (1.796E+012 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 1.35e-007 2.27 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.408 3.89e+004 0 Persistence Time: 7.4e+003 hr
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