Try beta.chemspider
N-(4-Methylphenyl)tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
Cc1ccc(cc1)NC(=O)C2CC3c4ccccc4C2c5c3cccc5
InChI=1S/C24H21NO/c1-15-10-12-16(13-11-15)25-24(26)22-14-21-17-6-2-4-8-19(17)23(22)20-9-5-3-7-18(20)21/h2-13,21-23H,14H2,1H3,(H,25,26)
DWGGTKNHBCGNDN-UHFFFAOYSA-N
CSID:2158957, http://www.chemspider.com/Chemical-Structure.2158957.html (accessed 00:39, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.11 (Adapted Stein & Brown method) Melting Pt (deg C): 221.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-011 (Modified Grain method) Subcooled liquid VP: 8.99E-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): 0.04182 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.604E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -9.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9601 Biowin2 (Non-Linear Model) : 0.9316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1703 (months ) Biowin4 (Primary Survey Model) : 3.3578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0183 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4920 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): 1.2E-006 Pa (8.99E-009 mm Hg) Log Koa (Koawin est ): 14.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5 Octanol/air (Koa) model: 29.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1242 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.292E+005 Log Koc: 5.799 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 = 3.019 (BCF = 1044) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 1.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.76E+007 hours (3.233E+006 days) Half-Life from Model Lake : 8.466E+008 hours (3.527E+007 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.0076 5.95 1000 Water 6.96 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 14.6 1.3e+004 0 Persistence Time: 3.2e+003 hr
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