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N-{[4-(3,4-Dimethoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,2-diphenylacetamide
COc1ccc(cc1OC)C2(CCOCC2)CNC(=O)C(c3ccccc3)c4ccccc4
InChI=1S/C28H31NO4/c1-31-24-14-13-23(19-25(24)32-2)28(15-17-33-18-16-28)20-29-27(30)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,26H,15-18,20H2,1-2H3,(H,29,30)
ALJSDRIYCPNZJE-UHFFFAOYSA-N
CSID:924134, http://www.chemspider.com/Chemical-Structure.924134.html (accessed 09:09, May 14, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.96 (Adapted Stein & Brown method) Melting Pt (deg C): 258.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-013 (Modified Grain method) Subcooled liquid VP: 8.34E-011 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): 0.08981 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -14.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7925 (months ) Biowin4 (Primary Survey Model) : 3.3426 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1990 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4660 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): 1.11E-008 Pa (8.34E-011 mm Hg) Log Koa (Koawin est ): 19.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 270 Octanol/air (Koa) model: 6.14E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6143 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.403E+005 Log Koc: 5.733 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 = 3.130 (BCF = 1349) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 9.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+013 hours (5.646E+011 days) Half-Life from Model Lake : 1.478E+014 hours (6.16E+012 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 6.76e-006 3 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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