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N-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-isopropoxyphenyl)-3-(2-methoxyphenyl)propanamide
CC(C)Oc1ccc(cc1)C(CC(=O)NC2CCOC(C2)(C)C)c3ccccc3OC
InChI=1S/C26H35NO4/c1-18(2)31-21-12-10-19(11-13-21)23(22-8-6-7-9-24(22)29-5)16-25(28)27-20-14-15-30-26(3,4)17-20/h6-13,18,20,23H,14-17H2,1-5H3,(H,27,28)
BWVVFDXHZUGULT-UHFFFAOYSA-N
CSID:2219748, http://www.chemspider.com/Chemical-Structure.2219748.html (accessed 09:48, Apr 26, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.86 (Adapted Stein & Brown method) Melting Pt (deg C): 235.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-012 (Modified Grain method) Subcooled liquid VP: 1.47E-009 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): 0.09649 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.527E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -12.843 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5423 Biowin2 (Non-Linear Model) : 0.3960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7926 (months ) Biowin4 (Primary Survey Model) : 3.3617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1607 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6704 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): 1.96E-007 Pa (1.47E-009 mm Hg) Log Koa (Koawin est ): 17.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.3 Octanol/air (Koa) model: 2.06E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.7156 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.793E+004 Log Koc: 4.991 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 = 3.215 (BCF = 1641) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 3.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.441E+011 hours (1.434E+010 days) Half-Life from Model Lake : 3.754E+012 hours (1.564E+011 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 1.26e-005 2.4 1000 Water 5.84 1.44e+003 1000 Soil 73 2.88e+003 1000 Sediment 21.2 1.3e+004 0 Persistence Time: 3.6e+003 hr
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