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3-Cyclopentyl-11-[2-(4-methoxyphenyl)ethyl]-2-methyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
Cc1nc2c(c3c(n2CCc4ccc(cc4)OC)nc5ccccc5n3)c(=O)n1C6CCCC6
InChI=1S/C27H27N5O2/c1-17-28-25-23(27(33)32(17)19-7-3-4-8-19)24-26(30-22-10-6-5-9-21(22)29-24)31(25)16-15-18-11-13-20(34-2)14-12-18/h5-6,9-14,19H,3-4,7-8,15-16H2,1-2H3
FIHFKFIPUQEPHI-UHFFFAOYSA-N
CSID:1450479, http://www.chemspider.com/Chemical-Structure.1450479.html (accessed 18:07, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.30 (Adapted Stein & Brown method) Melting Pt (deg C): 285.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-015 (Modified Grain method) Subcooled liquid VP: 2.59E-012 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): 0.001287 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.577E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -16.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9284 Biowin2 (Non-Linear Model) : 0.8894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0097 (months ) Biowin4 (Primary Survey Model) : 3.4074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1637 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0128 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): 3.45E-010 Pa (2.59E-012 mm Hg) Log Koa (Koawin est ): 21.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+003 Octanol/air (Koa) model: 2.07E+009 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 = 76.4165 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.680 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 : 5.18E+005 Log Koc: 5.714 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 = 3.746 (BCF = 5575) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.292E+014 hours (3.038E+013 days) Half-Life from Model Lake : 7.955E+015 hours (3.314E+014 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 3.43e-006 3.36 1000 Water 3.05 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 42.3 1.3e+004 0 Persistence Time: 4.82e+003 hr
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