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3,3-Dimethyl-2-methylene-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CC1(C2CCC(C2)(C1=C)C(=O)NCCc3ccccc3)C
InChI=1S/C19H25NO/c1-14-18(2,3)16-9-11-19(14,13-16)17(21)20-12-10-15-7-5-4-6-8-15/h4-8,16H,1,9-13H2,2-3H3,(H,20,21)
ZGPWSXZMGYKAKH-UHFFFAOYSA-N
CSID:2230612, http://www.chemspider.com/Chemical-Structure.2230612.html (accessed 18:52, Apr 25, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.10 (Adapted Stein & Brown method) Melting Pt (deg C): 175.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-008 (Modified Grain method) Subcooled liquid VP: 2.69E-006 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): 0.8559 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3793 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.237E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -6.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6377 Biowin2 (Non-Linear Model) : 0.6469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0416 (months ) Biowin4 (Primary Survey Model) : 3.2737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2505 Biowin6 (MITI Non-Linear Model): 0.0839 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3818 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 11.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 0.0995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.0243 E-12 cm3/molecule-sec Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.708E+004 Log Koc: 4.987 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 = 3.134 (BCF = 1363) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 5.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.711E+005 hours (7130 days) Half-Life from Model Lake : 1.867E+006 hours (7.779E+004 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0213 3.35 1000 Water 7.1 1.44e+003 1000 Soil 72.1 2.88e+003 1000 Sediment 20.7 1.3e+004 0 Persistence Time: 2.94e+003 hr
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