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- Double-bond stereo
1-Cyclohexyl-2-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]octahydropyrrolo[1,2-a]pyrazine
C/C(=C\c1ccccc1)/CN2CCN3CCCC3C2C4CCCCC4
InChI=1S/C23H34N2/c1-19(17-20-9-4-2-5-10-20)18-25-16-15-24-14-8-13-22(24)23(25)21-11-6-3-7-12-21/h2,4-5,9-10,17,21-23H,3,6-8,11-16,18H2,1H3/b19-17+
CXCQNUVBQHLPCJ-HTXNQAPBSA-N
CSID:4660318, http://www.chemspider.com/Chemical-Structure.4660318.html (accessed 16:13, Jun 3, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.60 (Adapted Stein & Brown method) Melting Pt (deg C): 158.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-006 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): 0.4312 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.649E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -7.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3039 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9634 (months ) Biowin4 (Primary Survey Model) : 2.7882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1330 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7815 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 13.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 4.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.0102 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.651E+006 Log Koc: 6.423 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 = 4.019 (BCF = 1.046e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.887E+005 hours (2.453E+004 days) Half-Life from Model Lake : 6.422E+006 hours (2.676E+005 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00201 0.237 1000 Water 2.49 1.44e+003 1000 Soil 39.3 2.88e+003 1000 Sediment 58.2 1.3e+004 0 Persistence Time: 4.29e+003 hr
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