Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Propylpiperidine
CCC[C@H]1CCCCN1
InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1
NDNUANOUGZGEPO-QMMMGPOBSA-N
CSID:389878, http://www.chemspider.com/Chemical-Structure.389878.html (accessed 07:40, Apr 23, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 186.79 (Adapted Stein & Brown method) Melting Pt (deg C): 7.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85 (Mean VP of Antoine & Grain methods) MP (exp database): -2 deg C BP (exp database): 166.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5917 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.8e+004 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17472 mg/L Wat Sol (Exper. database match) = 18000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) 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]: 5.234E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -2.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.375 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) : 0.5575 Biowin6 (MITI Non-Linear Model): 0.5654 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5452 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 224 Pa (1.68 mm Hg) Log Koa (Koawin est ): 5.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E-008 Octanol/air (Koa) model: 5.82E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.84E-007 Mackay model : 1.07E-006 Octanol/air (Koa) model: 4.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.9481 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.78E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 539 Log Koc: 2.732 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 = 1.293 (BCF = 19.63) log Kow used: 2.59 (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: 5.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.23 percent Total to Air: 2.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.305 2.38 1000 Water 25.6 360 1000 Soil 73.9 720 1000 Sediment 0.207 3.24e+003 0 Persistence Time: 420 hr
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