- 4 of 4 defined stereocentres
2,3-Didehydrospartein-4-one
C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4
InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1
HQSKZPOVBDNEGN-NZBPQXDJSA-N
CSID:5293954, http://www.chemspider.com/Chemical-Structure.5293954.html (accessed 15:48, Mar 29, 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) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.99 (Adapted Stein & Brown method) Melting Pt (deg C): 123.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-005 (Modified Grain method) Subcooled liquid VP: 0.000125 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): 5.755e+004 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.322E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -9.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2266 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1227 (months ) Biowin4 (Primary Survey Model) : 2.8941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1473 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6549 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): 0.0167 Pa (0.000125 mm Hg) Log Koa (Koawin est ): 10.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00018 Octanol/air (Koa) model: 0.00914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00646 Mackay model : 0.0142 Octanol/air (Koa) model: 0.422 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.0853 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2064 Log Koc: 3.315 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 = 0.500 (BCF = 3.162) log Kow used: 0.75 (estimated) Volatilization from Water: Henry LC: 3.69E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.49E+008 hours (1.038E+007 days) Half-Life from Model Lake : 2.717E+009 hours (1.132E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.09e-005 1.26 1000 Water 45.7 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 0.0939 1.3e+004 0 Persistence Time: 1.24e+003 hr
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