Try beta.chemspider
- 1 of 1 defined stereocentres
1-[(2R)-1-Allyl-2-pyrrolidinyl]-1,2,3,4,5-cyclopentanepentayl
C=CCN1CCC[C@@H]1[C]2[CH][CH][CH][CH]2
InChI=1S/C12H16N/c1-2-9-13-10-5-8-12(13)11-6-3-4-7-11/h2-4,6-7,12H,1,5,8-10H2/t12-/m1/s1
SYHIVEDJVAHTJX-GFCCVEGCSA-N
CSID:17247379, http://www.chemspider.com/Chemical-Structure.17247379.html (accessed 19:24, May 9, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.63 (Adapted Stein & Brown method) Melting Pt (deg C): 35.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0367 (Modified Grain method) Subcooled liquid VP: 0.0452 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): 239.2 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 517.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.77E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.620E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -2.558 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4569 Biowin2 (Non-Linear Model) : 0.1467 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months) Biowin4 (Primary Survey Model) : 3.3010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3248 Biowin6 (MITI Non-Linear Model): 0.1710 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1945 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): 6.03 Pa (0.0452 mm Hg) Log Koa (Koawin est ): 6.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.98E-007 Octanol/air (Koa) model: 7.91E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.8E-005 Mackay model : 3.98E-005 Octanol/air (Koa) model: 6.33E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0298 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 2.89E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4591 Log Koc: 3.662 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 = 2.342 (BCF = 219.6) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 6.77E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.95 hours Half-Life from Model Lake : 253.5 hours (10.56 days) Removal In Wastewater Treatment: Total removal: 29.94 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.16 percent Total to Air: 2.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.101 1.78 1000 Water 14 900 1000 Soil 82.9 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.03e+003 hr
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