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(2R)-1-[(2S)-1-(4-Acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-2-(2,4-dimethoxyphenyl)pyrrolidinium
Cc1c(c([nH]c1C(=O)[C@H](C)[NH+]2CCC[C@@H]2c3ccc(cc3OC)OC)C)C(=O)C
InChI=1S/C23H30N2O4/c1-13-21(16(4)26)14(2)24-22(13)23(27)15(3)25-11-7-8-19(25)18-10-9-17(28-5)12-20(18)29-6/h9-10,12,15,19,24H,7-8,11H2,1-6H3/p+1/t15-,19+/m0/s1
UNPKXYLCBGGAGC-HNAYVOBHSA-O
CSID:10108719, http://www.chemspider.com/Chemical-Structure.10108719.html (accessed 15:39, May 7, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.48 (Adapted Stein & Brown method) Melting Pt (deg C): 218.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 1.25E-008 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): 5.726 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.707E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -14.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7394 Biowin2 (Non-Linear Model) : 0.4680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7528 (months ) Biowin4 (Primary Survey Model) : 2.9575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1757 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5074 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): 1.67E-006 Pa (1.25E-008 mm Hg) Log Koa (Koawin est ): 18.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8 Octanol/air (Koa) model: 1.39E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.9442 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.254 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6364 Log Koc: 3.804 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 = 1.837 (BCF = 68.72) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.06E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.103E+013 hours (4.594E+011 days) Half-Life from Model Lake : 1.203E+014 hours (5.012E+012 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 4.92e-008 0.842 1000 Water 7.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 3.04e+003 hr
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