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1-[4-(2,6-Diisopropylphenoxy)butyl]pyrrolidine
CC(C)c1cccc(c1OCCCCN2CCCC2)C(C)C
InChI=1S/C20H33NO/c1-16(2)18-10-9-11-19(17(3)4)20(18)22-15-8-7-14-21-12-5-6-13-21/h9-11,16-17H,5-8,12-15H2,1-4H3
LQNKMSHVUMGDPS-UHFFFAOYSA-N
CSID:1682785, http://www.chemspider.com/Chemical-Structure.1682785.html (accessed 17:36, Apr 27, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.03 (Adapted Stein & Brown method) Melting Pt (deg C): 125.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-006 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 0.3131 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-006 atm-m3/mole Group Method: 3.70E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.288E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -4.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6391 Biowin2 (Non-Linear Model) : 0.4697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0659 (months ) Biowin4 (Primary Survey Model) : 3.0619 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2030 Biowin6 (MITI Non-Linear Model): 0.1066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2042 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): 0.00655 Pa (4.91E-005 mm Hg) Log Koa (Koawin est ): 10.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000458 Octanol/air (Koa) model: 0.0191 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0163 Mackay model : 0.0354 Octanol/air (Koa) model: 0.604 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.2992 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.737E+005 Log Koc: 5.240 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 = 4.332 (BCF = 2.148e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 277.4 hours (11.56 days) Half-Life from Model Lake : 3173 hours (132.2 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.0198 1.83 1000 Water 1.91 1.44e+003 1000 Soil 32 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.33e+003 hr
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