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N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N-(1-phenylethyl)-2-furamide
CC(c1ccccc1)N(CCC(Cc2ccccc2)C3CCOC(C3)(C)C)C(=O)c4ccco4
InChI=1S/C30H37NO3/c1-23(25-13-8-5-9-14-25)31(29(32)28-15-10-19-33-28)18-16-26(21-24-11-6-4-7-12-24)27-17-20-34-30(2,3)22-27/h4-15,19,23,26-27H,16-18,20-22H2,1-3H3
OGCVPMGFIMELPP-UHFFFAOYSA-N
CSID:3004874, http://www.chemspider.com/Chemical-Structure.3004874.html (accessed 15:53, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.26 (Adapted Stein & Brown method) Melting Pt (deg C): 235.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-012 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.001452 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.395E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -10.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5184 Biowin2 (Non-Linear Model) : 0.1414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 3.1681 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2972 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8894 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): 2.03E-007 Pa (1.52E-009 mm Hg) Log Koa (Koawin est ): 17.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.8 Octanol/air (Koa) model: 7.31E+004 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 = 100.0055 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.283 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4.42E+006 Log Koc: 6.645 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 = 4.665 (BCF = 4.624e+004) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 7.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.637E+009 hours (6.819E+007 days) Half-Life from Model Lake : 1.785E+010 hours (7.439E+008 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00147 2.57 1000 Water 1.32 1.44e+003 1000 Soil 42.4 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 5.99e+003 hr
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