Try beta.chemspider
1-Phenyl-N-(3-phenylpropyl)cyclopentanecarboxamide
c1ccc(cc1)CCCNC(=O)C2(CCCC2)c3ccccc3
InChI=1S/C21H25NO/c23-20(22-17-9-12-18-10-3-1-4-11-18)21(15-7-8-16-21)19-13-5-2-6-14-19/h1-6,10-11,13-14H,7-9,12,15-17H2,(H,22,23)
BLEILLJOQSXWDE-UHFFFAOYSA-N
CSID:1366204, http://www.chemspider.com/Chemical-Structure.1366204.html (accessed 07:23, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.30 (Adapted Stein & Brown method) Melting Pt (deg C): 198.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-007 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): 0.2499 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.934E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -7.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9383 Biowin2 (Non-Linear Model) : 0.9778 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2226 (months ) Biowin4 (Primary Survey Model) : 3.3974 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1960 Biowin6 (MITI Non-Linear Model): 0.1013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1338 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 13.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 4.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4565 E-12 cm3/molecule-sec Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.357 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.04E+005 Log Koc: 5.702 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 = 3.491 (BCF = 3095) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 3.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.66E+006 hours (1.108E+005 days) Half-Life from Model Lake : 2.901E+007 hours (1.209E+006 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00925 8.71 1000 Water 4.41 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 33.6 1.3e+004 0 Persistence Time: 4.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight