- 3 of 4 defined stereocentres
(11xi)-Sparteine
C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4C3CCCC4
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15?/m0/s1
SLRCCWJSBJZJBV-RDGKXADDSA-N
CSID:4478467, http://www.chemspider.com/Chemical-Structure.4478467.html (accessed 00:07, Dec 5, 2023)
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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.02 (Adapted Stein & Brown method) Melting Pt (deg C): 98.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000458 (Modified Grain method) MP (exp database): 30.5 deg C BP (exp database): 325 deg C Subcooled liquid VP: 0.000512 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): 1374 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3040 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6230.5 mg/L Wat Sol (Exper. database match) = 3040.00 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 : 1.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.028E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -6.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2254 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1716 (months ) Biowin4 (Primary Survey Model) : 2.9336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1119 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4760 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): 0.0683 Pa (0.000512 mm Hg) Log Koa (Koawin est ): 9.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E-005 Octanol/air (Koa) model: 0.000278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00158 Mackay model : 0.0035 Octanol/air (Koa) model: 0.0218 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.4391 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.255E+004 Log Koc: 4.353 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 = 1.400 (BCF = 25.15) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.727E+004 hours (3220 days) Half-Life from Model Lake : 8.431E+005 hours (3.513E+004 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.0322 2.03 1000 Water 15.2 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.207 1.3e+004 0 Persistence Time: 1.84e+003 hr
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