Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
1-{(3R,4R,5S)-5-Cyano-4-[4-(diethylamino)phenyl]-2,6-dioxo-3-piperidinyl}pyridinium
CCN(CC)c1ccc(cc1)[C@H]2[C@H](C(=O)NC(=O)[C@@H]2[n+]3ccccc3)C#N
InChI=1S/C21H22N4O2/c1-3-24(4-2)16-10-8-15(9-11-16)18-17(14-22)20(26)23-21(27)19(18)25-12-6-5-7-13-25/h5-13,17-19H,3-4H2,1-2H3/p+1/t17-,18+,19-/m1/s1
UJIQBQSDUPGAQL-CEXWTWQISA-O
CSID:10079671, http://www.chemspider.com/Chemical-Structure.10079671.html (accessed 09:59, May 29, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.77 (Adapted Stein & Brown method) Melting Pt (deg C): 285.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-015 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 5.194 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.808E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -14.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7309 Biowin2 (Non-Linear Model) : 0.6997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9840 (months ) Biowin4 (Primary Survey Model) : 2.9016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1935 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2073 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): 3.16E-010 Pa (2.37E-012 mm Hg) Log Koa (Koawin est ): 17.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.49E+003 Octanol/air (Koa) model: 1.48E+005 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 = 231.5740 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 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 : 1.655E+004 Log Koc: 4.219 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 = 1.762 (BCF = 57.75) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 6.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.73E+013 hours (7.21E+011 days) Half-Life from Model Lake : 1.888E+014 hours (7.866E+012 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.000246 1.11 1000 Water 9.97 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.405 1.3e+004 0 Persistence Time: 2.74e+003 hr
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