Try beta.chemspider
1-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]pyrrolidine
CC(C)CCC(CCN1CCCC1)C2CCOC(C2)(C)C
InChI=1S/C19H37NO/c1-16(2)7-8-17(9-13-20-11-5-6-12-20)18-10-14-21-19(3,4)15-18/h16-18H,5-15H2,1-4H3
OELYOMNCNGHMHR-UHFFFAOYSA-N
CSID:4054550, http://www.chemspider.com/Chemical-Structure.4054550.html (accessed 11:35, May 12, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.13 (Adapted Stein & Brown method) Melting Pt (deg C): 103.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000226 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): 0.8476 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-007 atm-m3/mole Group Method: 5.23E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.762E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -4.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1297 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0705 (months ) Biowin4 (Primary Survey Model) : 2.9702 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0657 Biowin6 (MITI Non-Linear Model): 0.0313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1769 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): 0.0301 Pa (0.000226 mm Hg) Log Koa (Koawin est ): 10.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-005 Octanol/air (Koa) model: 0.00984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00358 Mackay model : 0.0079 Octanol/air (Koa) model: 0.44 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.3499 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.919E+004 Log Koc: 4.283 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 = 3.984 (BCF = 9640) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 7.33E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1375 hours (57.28 days) Half-Life from Model Lake : 1.514E+004 hours (630.9 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.025 2.1 1000 Water 2.78 1.44e+003 1000 Soil 36.1 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 3.88e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight