7-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)dibenzo[cd,g]indazol-6(2H)-one
c1cc-2c(c(c1)O)C(=O)c3c(ccc4c3c2nn4CCNCCO)NCCNCCO
InChI=1S/C22H27N5O4/c28-12-9-23-6-7-25-15-4-5-16-20-19(15)22(31)18-14(2-1-3-17(18)30)21(20)26-27(16)11-8-24-10-13-29/h1-5,23-25,28-30H,6-13H2
YROQEQPFUCPDCP-UHFFFAOYSA-N
CSID:65094, http://www.chemspider.com/Chemical-Structure.65094.html (accessed 18:58, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.95 (Adapted Stein & Brown method) Melting Pt (deg C): 296.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.29E-020 (Modified Grain method) Subcooled liquid VP: 8.71E-017 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): 186.2 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.08E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.493E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -24.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.870 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0590 Biowin2 (Non-Linear Model) : 0.4927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5267 (weeks-months) Biowin4 (Primary Survey Model) : 3.4884 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2958 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5980 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): 1.16E-014 Pa (8.71E-017 mm Hg) Log Koa (Koawin est ): 25.870 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58E+008 Octanol/air (Koa) model: 1.82E+013 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 = 390.6437 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.714 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 655 Log Koc: 2.816 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 = -0.806 (BCF = 0.1564) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 2.08E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.806E+022 hours (2.419E+021 days) Half-Life from Model Lake : 6.334E+023 hours (2.639E+022 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 4.85e-009 0.657 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0843 8.1e+003 0 Persistence Time: 1.32e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight