Try beta.chemspider
7-(2-Chlorobenzyl)-8-[(2-ethyl-1-piperidinyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CCC1CCCCN1Cc2nc3c(n2Cc4ccccc4Cl)c(=O)n(c(=O)n3C)C
InChI=1S/C22H28ClN5O2/c1-4-16-10-7-8-12-27(16)14-18-24-20-19(21(29)26(3)22(30)25(20)2)28(18)13-15-9-5-6-11-17(15)23/h5-6,9,11,16H,4,7-8,10,12-14H2,1-3H3
HDPJXMZXFVIEAP-UHFFFAOYSA-N
CSID:4366706, http://www.chemspider.com/Chemical-Structure.4366706.html (accessed 02:40, Jul 8, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.25 (Adapted Stein & Brown method) Melting Pt (deg C): 280.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-015 (Modified Grain method) Subcooled liquid VP: 4.78E-012 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): 0.5412 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.505E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -13.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1552 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7876 (months ) Biowin4 (Primary Survey Model) : 2.7741 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5822 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6908 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): 6.37E-010 Pa (4.78E-012 mm Hg) Log Koa (Koawin est ): 17.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.71E+003 Octanol/air (Koa) model: 4.27E+004 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 = 158.9415 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 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 : 6374 Log Koc: 3.804 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 = 2.515 (BCF = 327.5) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 2.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.7E+011 hours (2.375E+010 days) Half-Life from Model Lake : 6.218E+012 hours (2.591E+011 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.00334 1.62 1000 Water 8.6 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 3.99 1.3e+004 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight