Try beta.chemspider
7-[(5-Bromo-6-hydroxy-2,3-dihydro-1-benzothiophen-2-yl)amino]-4,5-dihydropyrrolo[4,3,2-de]quinolin-8(3H)-one
O=C\1C5=N\C=C4/C5=C(/C=C/1NC3Sc2cc(O)c(Br)cc2C3)NCC4
InChI=1S/C18H14BrN3O2S/c19-10-3-9-4-15(25-14(9)6-13(10)23)22-12-5-11-16-8(1-2-20-11)7-21-17(16)18(12)24/h3,5-7,15,20,22-23H,1-2,4H2
PVQCACGKRIAPMV-UHFFFAOYSA-N
CSID:8246027, http://www.chemspider.com/Chemical-Structure.8246027.html (accessed 02:55, Apr 30, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.33 (Adapted Stein & Brown method) Melting Pt (deg C): 235.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.23E-013 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 27.38 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2119.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -13.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9240 Biowin2 (Non-Linear Model) : 0.2095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1511 (months ) Biowin4 (Primary Survey Model) : 3.1291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0860 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2192 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): 2.05E-008 Pa (1.54E-010 mm Hg) Log Koa (Koawin est ): 16.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 146 Octanol/air (Koa) model: 4.49E+003 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 = 447.3243 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.216 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.533 Hrs 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 : 1.362E+005 Log Koc: 5.134 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 = 1.579 (BCF = 37.91) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 1.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.792E+011 hours (4.08E+010 days) Half-Life from Model Lake : 1.068E+013 hours (4.451E+011 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 5.62e-005 0.468 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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