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N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-methylpentyl]-N-(2-furylmethyl)acetamide
CC(C)C(CCN(Cc1ccco1)C(=O)C)C2CCOC(C2)(C)C
InChI=1S/C20H33NO3/c1-15(2)19(17-9-12-24-20(4,5)13-17)8-10-21(16(3)22)14-18-7-6-11-23-18/h6-7,11,15,17,19H,8-10,12-14H2,1-5H3
VLJBAHSCBUFIGT-UHFFFAOYSA-N
CSID:2924471, http://www.chemspider.com/Chemical-Structure.2924471.html (accessed 17:18, May 23, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.16 (Adapted Stein & Brown method) Melting Pt (deg C): 150.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-007 (Modified Grain method) Subcooled liquid VP: 6.59E-006 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): 0.6206 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.461E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -8.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2667 Biowin2 (Non-Linear Model) : 0.0145 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1828 (months ) Biowin4 (Primary Survey Model) : 3.4060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0501 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6151 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): 0.000879 Pa (6.59E-006 mm Hg) Log Koa (Koawin est ): 13.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00341 Octanol/air (Koa) model: 5.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.11 Mackay model : 0.215 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.6335 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.989E+004 Log Koc: 4.299 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 = 2.985 (BCF = 965) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 6.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.684E+007 hours (7.015E+005 days) Half-Life from Model Lake : 1.837E+008 hours (7.652E+006 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.000301 1.69 1000 Water 6.93 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 13.3 1.3e+004 0 Persistence Time: 3.27e+003 hr
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