10-(3-Chlorobenzyl)-7,8-dimethylbenzo[g]pteridine-2,4(3H,10H)-dione
Cc1cc2c(cc1C)n(c-3nc(=O)[nH]c(=O)c3n2)Cc4cccc(c4)Cl
InChI=1S/C19H15ClN4O2/c1-10-6-14-15(7-11(10)2)24(9-12-4-3-5-13(20)8-12)17-16(21-14)18(25)23-19(26)22-17/h3-8H,9H2,1-2H3,(H,23,25,26)
ZVPWIWYROKTYMH-UHFFFAOYSA-N
CSID:113394, http://www.chemspider.com/Chemical-Structure.113394.html (accessed 16:43, Apr 20, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.63 (Adapted Stein & Brown method) Melting Pt (deg C): 270.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-014 (Modified Grain method) Subcooled liquid VP: 1.67E-011 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): 2.685 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.950E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -9.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4998 Biowin2 (Non-Linear Model) : 0.0447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0323 (months ) Biowin4 (Primary Survey Model) : 3.0161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2964 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8896 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): 2.23E-009 Pa (1.67E-011 mm Hg) Log Koa (Koawin est ): 13.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35E+003 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.9582 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs 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 : 2.455E+005 Log Koc: 5.390 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 = 2.240 (BCF = 173.9) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 3.87E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+008 hours (1.207E+007 days) Half-Life from Model Lake : 3.161E+009 hours (1.317E+008 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0318 1.22 1000 Water 13.3 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 2.57 1.3e+004 0 Persistence Time: 1.71e+003 hr
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