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- 1 of 1 defined stereocentres
(2R)-2-Isobutylpyrrolidinium
CC(C)C[C@@H]1[NH2+]CCC1
InChI=1S/C8H17N/c1-7(2)6-8-4-3-5-9-8/h7-9H,3-6H2,1-2H3/p+1/t8-/m1/s1
GNUABXXBKUNKNU-MRVPVSSYSA-O
CSID:5408078, http://www.chemspider.com/Chemical-Structure.5408078.html (accessed 22:38, Jun 15, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.34 (Adapted Stein & Brown method) Melting Pt (deg C): -2.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6837 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.428E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.51 (KowWin est) Log Kaw used: -2.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8408 Biowin2 (Non-Linear Model) : 0.9099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9424 (weeks ) Biowin4 (Primary Survey Model) : 3.7075 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4381 Biowin6 (MITI Non-Linear Model): 0.3815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3938 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): 169 Pa (1.27 mm Hg) Log Koa (Koawin est ): 5.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-008 Octanol/air (Koa) model: 4.84E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-007 Mackay model : 1.42E-006 Octanol/air (Koa) model: 3.87E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.2496 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.376 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 451.8 Log Koc: 2.655 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 = 1.236 (BCF = 17.23) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 4.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.62 hours Half-Life from Model Lake : 286.8 hours (11.95 days) Removal In Wastewater Treatment: Total removal: 5.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.98 percent Total to Air: 2.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.358 2.75 1000 Water 26.1 360 1000 Soil 73.3 720 1000 Sediment 0.185 3.24e+003 0 Persistence Time: 415 hr
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