Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(3R)-3-Pyrrolidinyl]piperidine
N1(CCCCC1)[C@@H]2CCNC2
InChI=1S/C9H18N2/c1-2-6-11(7-3-1)9-4-5-10-8-9/h9-10H,1-8H2/t9-/m1/s1
BTZQCTWJDFNRMS-SECBINFHSA-N
CSID:5513833, http://www.chemspider.com/Chemical-Structure.5513833.html (accessed 04:24, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.87 (Adapted Stein & Brown method) Melting Pt (deg C): 49.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0252 (Modified Grain method) Subcooled liquid VP: 0.0424 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): 7.119e+004 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.185E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -6.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6227 Biowin2 (Non-Linear Model) : 0.4268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6279 (weeks-months) Biowin4 (Primary Survey Model) : 3.3805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3719 Biowin6 (MITI Non-Linear Model): 0.2160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9821 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): 5.65 Pa (0.0424 mm Hg) Log Koa (Koawin est ): 7.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.31E-007 Octanol/air (Koa) model: 1.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.92E-005 Mackay model : 4.25E-005 Octanol/air (Koa) model: 0.00112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.6564 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.08E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 811 Log Koc: 2.909 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 = 0.217 (BCF = 1.648) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 6.61E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.1E+005 hours (4584 days) Half-Life from Model Lake : 1.2E+006 hours (5.001E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0458 1.38 1000 Water 41.7 900 1000 Soil 58.2 1.8e+003 1000 Sediment 0.0924 8.1e+003 0 Persistence Time: 835 hr
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