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3-(1,3-Benzodioxol-5-ylmethyl)-8-bromo-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one
c1cc2c(cc1Cn3cnc4c5cc(ccc5[nH]c4c3=O)Br)OCO2
InChI=1S/C18H12BrN3O3/c19-11-2-3-13-12(6-11)16-17(21-13)18(23)22(8-20-16)7-10-1-4-14-15(5-10)25-9-24-14/h1-6,8,21H,7,9H2
LWHVTBSCPJQYSL-UHFFFAOYSA-N
CSID:1522991, http://www.chemspider.com/Chemical-Structure.1522991.html (accessed 07:30, May 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.54 (Adapted Stein & Brown method) Melting Pt (deg C): 230.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-011 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 1303 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38895 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.640E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1811 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3010 (weeks-months) Biowin4 (Primary Survey Model) : 3.5378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0942 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2056 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): 4.05E-007 Pa (3.04E-009 mm Hg) Log Koa (Koawin est ): 12.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4 Octanol/air (Koa) model: 0.659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 367.5002 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.955 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.563400 E-17 cm3/molecule-sec Half-Life = 0.108 Days (at 7E11 mol/cm3) Half-Life = 2.604 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 412.5 Log Koc: 2.615 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 = 0.500 (BCF = 3.162) log Kow used: 0.45 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.546E+010 hours (1.894E+009 days) Half-Life from Model Lake : 4.959E+011 hours (2.066E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000156 0.551 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 995 hr
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