Try beta.chemspider
- 3 of 3 defined stereocentres
1-(3-Cyanophenyl)-3-{[(2R,4S,5S)-5-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea
c1ccnc(c1)N2CCN(CC2)C[C@H]3C[N@@]4CC[C@H]3C[C@@H]4CNC(=O)Nc5cccc(c5)C#N
InChI=1S/C26H33N7O/c27-16-20-4-3-5-23(14-20)30-26(34)29-17-24-15-21-7-9-33(24)19-22(21)18-31-10-12-32(13-11-31)25-6-1-2-8-28-25/h1-6,8,14,21-22,24H,7,9-13,15,17-19H2,(H2,29,30,34)/t21-,22-,24+/m0/s1
XSRUKHDFSFPDFL-WPFOTENUSA-N
CSID:21381645, http://www.chemspider.com/Chemical-Structure.21381645.html (accessed 06:09, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.50 (Adapted Stein & Brown method) Melting Pt (deg C): 274.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-014 (Modified Grain method) Subcooled liquid VP: 9.76E-012 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): 0.9626 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1302.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.081E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -22.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0654 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1226 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2367 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5118 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3006 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): 1.3E-009 Pa (9.76E-012 mm Hg) Log Koa (Koawin est ): 25.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+003 Octanol/air (Koa) model: 1.35E+013 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 = 223.2342 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 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 : 8.912E+005 Log Koc: 5.950 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 = 1.882 (BCF = 76.27) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 9.96E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+021 hours (5.251E+019 days) Half-Life from Model Lake : 1.375E+022 hours (5.728E+020 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 3.27e-013 1.15 1000 Water 5.22 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.374 3.89e+004 0 Persistence Time: 7.33e+003 hr
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