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1-Methyl-3-[(3-phenyl-2,3-dihydro-1H-inden-1-yl)methyl]pyrrolidine
CN1CCC(C1)CC2CC(c3c2cccc3)c4ccccc4
InChI=1S/C21H25N/c1-22-12-11-16(15-22)13-18-14-21(17-7-3-2-4-8-17)20-10-6-5-9-19(18)20/h2-10,16,18,21H,11-15H2,1H3
AMYOGBYNKSSTIB-UHFFFAOYSA-N
CSID:185845, http://www.chemspider.com/Chemical-Structure.185845.html (accessed 18:21, Apr 25, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.35 (Adapted Stein & Brown method) Melting Pt (deg C): 139.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-007 (Modified Grain method) Subcooled liquid VP: 1.35E-005 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): 2.84 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.257E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -5.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6410 Biowin2 (Non-Linear Model) : 0.4015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1726 (months ) Biowin4 (Primary Survey Model) : 3.0071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0441 Biowin6 (MITI Non-Linear Model): 0.0207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5364 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): 0.0018 Pa (1.35E-005 mm Hg) Log Koa (Koawin est ): 10.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00167 Octanol/air (Koa) model: 0.00899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0568 Mackay model : 0.118 Octanol/air (Koa) model: 0.418 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.0708 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.965E+005 Log Koc: 5.998 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 = 3.532 (BCF = 3403) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 2.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4739 hours (197.4 days) Half-Life from Model Lake : 5.184E+004 hours (2160 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.53 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 0.0383 2.57 1000 Water 5.36 1.44e+003 1000 Soil 48.7 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 2.96e+003 hr
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