- Double-bond stereo
3-{(E)-[4-Methoxy-3-(4-morpholinylmethyl)benzylidene]amino}-8-methyl-1H-pyrimido[5,4-b]indole-2,4(3H,5H)-dione
Cc1ccc2c(c1)c3c([nH]2)c(=O)n(c(=O)[nH]3)/N=C/c4ccc(c(c4)CN5CCOCC5)OC
InChI=1S/C24H25N5O4/c1-15-3-5-19-18(11-15)21-22(26-19)23(30)29(24(31)27-21)25-13-16-4-6-20(32-2)17(12-16)14-28-7-9-33-10-8-28/h3-6,11-13,26H,7-10,14H2,1-2H3,(H,27,31)/b25-13+
SDGOPSQAYWFNJR-DHRITJCHSA-N
CSID:5277136, http://www.chemspider.com/Chemical-Structure.5277136.html (accessed 17:51, Apr 19, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.26 (Adapted Stein & Brown method) Melting Pt (deg C): 314.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-017 (Modified Grain method) Subcooled liquid VP: 5.75E-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): 8.772 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.175E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -19.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1685 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8138 (months ) Biowin4 (Primary Survey Model) : 2.9130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4027 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7962 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): 7.67E-012 Pa (5.75E-014 mm Hg) Log Koa (Koawin est ): 22.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+005 Octanol/air (Koa) model: 5.51E+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 = 384.9376 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.006 Min 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 : 5.548E+004 Log Koc: 4.744 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 = 1.325 (BCF = 21.14) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 4.65E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.664E+018 hours (1.11E+017 days) Half-Life from Model Lake : 2.906E+019 hours (1.211E+018 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 9.87e-008 0.667 1000 Water 13.3 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.147 1.3e+004 0 Persistence Time: 2.47e+003 hr
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