Try beta.chemspider
1-(3-Chlorobenzyl)-7,9-dimethyl-3-(2-methyl-2-propanyl)-1,4-dihydro[1,2,4]triazino[3,4-f]purine-6,8(7H,9H)-dione
CC(C)(C)C1=NN(c2nc3c(n2C1)c(=O)n(c(=O)n3C)C)Cc4cccc(c4)Cl
InChI=1S/C20H23ClN6O2/c1-20(2,3)14-11-26-15-16(24(4)19(29)25(5)17(15)28)22-18(26)27(23-14)10-12-7-6-8-13(21)9-12/h6-9H,10-11H2,1-5H3
VHLPMJILNSJHLF-UHFFFAOYSA-N
CSID:11162551, http://www.chemspider.com/Chemical-Structure.11162551.html (accessed 19:46, Jun 5, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.24 (Adapted Stein & Brown method) Melting Pt (deg C): 273.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-014 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 0.1427 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.766E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -11.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1837 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8636 (months ) Biowin4 (Primary Survey Model) : 2.9304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4494 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8073 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): 1.49E-009 Pa (1.12E-011 mm Hg) Log Koa (Koawin est ): 16.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+003 Octanol/air (Koa) model: 9.64E+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 = 51.8604 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.475 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 : 4021 Log Koc: 3.604 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 = 3.122 (BCF = 1324) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 5.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.1E+010 hours (8.748E+008 days) Half-Life from Model Lake : 2.29E+011 hours (9.544E+009 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0239 4.95 1000 Water 6.99 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 19.5 1.3e+004 0 Persistence Time: 3.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight