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4-[4-(2,4-Dimethylphenyl)-1-piperazinyl]-9-methyl-5H-pyrimido[5,4-b]indole
Cc1ccc(c(c1)C)N2CCN(CC2)c3c4c(c5c(cccc5[nH]4)C)ncn3
InChI=1S/C23H25N5/c1-15-7-8-19(17(3)13-15)27-9-11-28(12-10-27)23-22-21(24-14-25-23)20-16(2)5-4-6-18(20)26-22/h4-8,13-14,26H,9-12H2,1-3H3
FNFFZOQGGHHHSF-UHFFFAOYSA-N
CSID:2899773, http://www.chemspider.com/Chemical-Structure.2899773.html (accessed 20:33, Apr 28, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.14 (Adapted Stein & Brown method) Melting Pt (deg C): 226.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.7E-009 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): 0.02977 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.303E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -12.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0904 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5091 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4218 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4596 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8548 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): 6.27E-007 Pa (4.7E-009 mm Hg) Log Koa (Koawin est ): 17.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79 Octanol/air (Koa) model: 1.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1441 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.202E+005 Log Koc: 5.623 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 = 2.977 (BCF = 947.5) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 2.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.905E+011 hours (1.627E+010 days) Half-Life from Model Lake : 4.26E+012 hours (1.775E+011 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 1.24e-006 1.06 1000 Water 3.25 4.32e+003 1000 Soil 87.4 8.64e+003 1000 Sediment 9.38 3.89e+004 0 Persistence Time: 8.98e+003 hr
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