Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-N-[(1R,7aS)-Hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)acrylamide
COc1ccc(cc1)/C=C/C(=O)N[C@@H]2CCN3[C@H]2CCC3
InChI=1S/C17H22N2O2/c1-21-14-7-4-13(5-8-14)6-9-17(20)18-15-10-12-19-11-2-3-16(15)19/h4-9,15-16H,2-3,10-12H2,1H3,(H,18,20)/b9-6+/t15-,16+/m1/s1
SBFIICJNXKHXND-GRLYAWNKSA-N
CSID:4946879, http://www.chemspider.com/Chemical-Structure.4946879.html (accessed 19:26, Apr 24, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.64 (Adapted Stein & Brown method) Melting Pt (deg C): 187.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method) Subcooled liquid VP: 6.31E-007 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): 207.6 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3771.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.305E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -12.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7480 Biowin2 (Non-Linear Model) : 0.8401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1992 (months ) Biowin4 (Primary Survey Model) : 3.4291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2664 Biowin6 (MITI Non-Linear Model): 0.0525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7581 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): 8.41E-005 Pa (6.31E-007 mm Hg) Log Koa (Koawin est ): 14.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0357 Octanol/air (Koa) model: 86.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.563 Mackay model : 0.74 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5572 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 90.2172 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.466 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.339E+004 Log Koc: 4.127 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 = 0.969 (BCF = 9.307) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.619E+010 hours (4.008E+009 days) Half-Life from Model Lake : 1.049E+012 hours (4.372E+010 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 1.88e-007 2.64 1000 Water 19.7 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.0975 1.3e+004 0 Persistence Time: 2.06e+003 hr
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