Try beta.chemspider
17-(3,4-Dimethylphenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
Cc1ccc(cc1C)N2C(=O)C3C(C2=O)C4(c5ccccc5C3(c6c4cccc6)C)C
InChI=1S/C28H25NO2/c1-16-13-14-18(15-17(16)2)29-25(30)23-24(26(29)31)28(4)21-11-7-5-9-19(21)27(23,3)20-10-6-8-12-22(20)28/h5-15,23-24H,1-4H3
URLIVJJSKXKCQO-UHFFFAOYSA-N
CSID:2172286, http://www.chemspider.com/Chemical-Structure.2172286.html (accessed 04:10, Jul 6, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.22 (Adapted Stein & Brown method) Melting Pt (deg C): 261.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-013 (Modified Grain method) Subcooled liquid VP: 5.72E-011 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): 0.03479 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7643e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.297E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -7.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2950 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7247 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1660 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7059 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): 7.63E-009 Pa (5.72E-011 mm Hg) Log Koa (Koawin est ): 12.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 393 Octanol/air (Koa) model: 0.383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.5831 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.154 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 : 1.251E+006 Log Koc: 6.097 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 = 2.715 (BCF = 519.3) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 4.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.736E+006 hours (1.14E+005 days) Half-Life from Model Lake : 2.985E+007 hours (1.244E+006 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 0.0312 4.31 1000 Water 5.33 4.32e+003 1000 Soil 87.6 8.64e+003 1000 Sediment 7.02 3.89e+004 0 Persistence Time: 5.32e+003 hr
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