Try beta.chemspider
4-(3,5-Dioxo-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-en-4-yl)-N-[4-(4-pyridinylmethyl)phenyl]cyclohexanecarboxamide
c1cc(ccc1Cc2ccncc2)NC(=O)C3CCC(CC3)N4C(=O)C5C6C=CC(C5C4=O)C7C6C7
InChI=1S/C30H31N3O3/c34-28(32-20-5-1-17(2-6-20)15-18-11-13-31-14-12-18)19-3-7-21(8-4-19)33-29(35)26-22-9-10-23(25-16-24(22)25)27(26)30(33)36/h1-2,5-6,9-14,19,21-27H,3-4,7-8,15-16H2,(H,32,34)
DBWUIZGNBARRLJ-UHFFFAOYSA-N
CSID:3866526, http://www.chemspider.com/Chemical-Structure.3866526.html (accessed 05:52, Apr 30, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.50 (Adapted Stein & Brown method) Melting Pt (deg C): 325.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-018 (Modified Grain method) Subcooled liquid VP: 1.2E-014 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): 2.001 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.514E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -16.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6285 Biowin2 (Non-Linear Model) : 0.0998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7917 (months ) Biowin4 (Primary Survey Model) : 3.2711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4069 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4075 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): 1.6E-012 Pa (1.2E-014 mm Hg) Log Koa (Koawin est ): 21.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+006 Octanol/air (Koa) model: 4.95E+008 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 = 118.5358 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs 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 : 5.62E+006 Log Koc: 6.750 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 = 2.881 (BCF = 760) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 5.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.375E+015 hours (9.896E+013 days) Half-Life from Model Lake : 2.591E+016 hours (1.08E+015 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.000451 0.841 1000 Water 7.39 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 10.3 1.3e+004 0 Persistence Time: 3.14e+003 hr
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