Try beta.chemspider
11-[2-(1-Cyclohexen-1-yl)ethyl]-3-propyl-3,11-dihydro-4H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-4-one
CCCn1cnc2c(c1=O)c3c(n2CCC4=CCCCC4)nc5ccccc5n3
InChI=1S/C23H25N5O/c1-2-13-27-15-24-21-19(23(27)29)20-22(26-18-11-7-6-10-17(18)25-20)28(21)14-12-16-8-4-3-5-9-16/h6-8,10-11,15H,2-5,9,12-14H2,1H3
FRGFEPBKTWVHAE-UHFFFAOYSA-N
CSID:577363, http://www.chemspider.com/Chemical-Structure.577363.html (accessed 15:26, Jun 3, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.26 (Adapted Stein & Brown method) Melting Pt (deg C): 253.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-013 (Modified Grain method) Subcooled liquid VP: 1.49E-010 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): 0.02716 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.992E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -13.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7732 Biowin2 (Non-Linear Model) : 0.5493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2887 (weeks-months) Biowin4 (Primary Survey Model) : 3.4941 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0145 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6033 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): 1.99E-008 Pa (1.49E-010 mm Hg) Log Koa (Koawin est ): 18.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 151 Octanol/air (Koa) model: 3.53E+005 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 = 143.9060 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 6.185E+005 Log Koc: 5.791 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 = 2.924 (BCF = 839.5) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 8.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.322E+012 hours (5.507E+010 days) Half-Life from Model Lake : 1.442E+013 hours (6.008E+011 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 5.87e-005 0.471 1000 Water 9.38 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 2.07e+003 hr
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