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N-{[1-(4-Butoxyphenyl)cyclopentyl]methyl}-2,2-diphenylacetamide
CCCCOc1ccc(cc1)C2(CCCC2)CNC(=O)C(c3ccccc3)c4ccccc4
InChI=1S/C30H35NO2/c1-2-3-22-33-27-18-16-26(17-19-27)30(20-10-11-21-30)23-31-29(32)28(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-19,28H,2-3,10-11,20-23H2,1H3,(H,31,32)
FXCZYBVDPILSJJ-UHFFFAOYSA-N
CSID:2113616, http://www.chemspider.com/Chemical-Structure.2113616.html (accessed 21:54, May 21, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.32 (Adapted Stein & Brown method) Melting Pt (deg C): 256.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-010 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): 0.0001882 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.022E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -9.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1147 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1663 (months ) Biowin4 (Primary Survey Model) : 3.5500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1701 Biowin6 (MITI Non-Linear Model): 0.0480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6424 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 18.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 2.55E+005 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 = 62.6769 E-12 cm3/molecule-sec Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.048 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 : 4.648E+007 Log Koc: 7.667 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 = 3.248 (BCF = 1771) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 3.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.786E+008 hours (1.577E+007 days) Half-Life from Model Lake : 4.13E+009 hours (1.721E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0246 4.1 1000 Water 1.31 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 64.2 1.3e+004 0 Persistence Time: 5.17e+003 hr
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