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2-(3-Phenoxyphenyl)pyrrolidine
c1ccc(cc1)Oc2cccc(c2)C3CCCN3
InChI=1S/C16H17NO/c1-2-7-14(8-3-1)18-15-9-4-6-13(12-15)16-10-5-11-17-16/h1-4,6-9,12,16-17H,5,10-11H2
XTMLHQBXJIIWOX-UHFFFAOYSA-N
CSID:3103963, http://www.chemspider.com/Chemical-Structure.3103963.html (accessed 11:26, May 4, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.53 (Adapted Stein & Brown method) Melting Pt (deg C): 124.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-006 (Modified Grain method) Subcooled liquid VP: 6.29E-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): 49.38 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.851 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.139E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -6.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0474 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6586 (weeks-months) Biowin4 (Primary Survey Model) : 3.6277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3521 Biowin6 (MITI Non-Linear Model): 0.2156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2237 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): 0.00839 Pa (6.29E-005 mm Hg) Log Koa (Koawin est ): 10.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000358 Octanol/air (Koa) model: 0.00647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.0278 Octanol/air (Koa) model: 0.341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.4430 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.969E+004 Log Koc: 4.473 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 = 2.679 (BCF = 477.1) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 2.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.973E+004 hours (1655 days) Half-Life from Model Lake : 4.335E+005 hours (1.806E+004 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.0612 2.51 1000 Water 13.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 7.96 8.1e+003 0 Persistence Time: 1.38e+003 hr
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