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N-(2-Furylmethyl)-N-[3-(4-isopropoxyphenyl)-3-(4-methylphenyl)propyl]acetamide
Cc1ccc(cc1)C(CCN(Cc2ccco2)C(=O)C)c3ccc(cc3)OC(C)C
InChI=1S/C26H31NO3/c1-19(2)30-24-13-11-23(12-14-24)26(22-9-7-20(3)8-10-22)15-16-27(21(4)28)18-25-6-5-17-29-25/h5-14,17,19,26H,15-16,18H2,1-4H3
LIVPLQUWCKYLML-UHFFFAOYSA-N
CSID:2739627, http://www.chemspider.com/Chemical-Structure.2739627.html (accessed 06:04, Apr 27, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.47 (Adapted Stein & Brown method) Melting Pt (deg C): 214.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-008 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): 0.02403 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0062552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.486E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.94 (KowWin est) Log Kaw used: -9.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0059 Biowin2 (Non-Linear Model) : 0.9659 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0409 (months ) Biowin4 (Primary Survey Model) : 3.4081 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0567 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4166 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): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 15.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 912 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.3846 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.745 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.867E+006 Log Koc: 6.587 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 = 3.872 (BCF = 7450) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 5.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.054E+008 hours (8.559E+006 days) Half-Life from Model Lake : 2.241E+009 hours (9.337E+007 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.000875 1.49 1000 Water 2.58 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 46.7 1.3e+004 0 Persistence Time: 5.03e+003 hr
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