Try beta.chemspider
7-(2-Chloro-5-methoxybenzyl)-1,3-dimethyl-8-[(tetrahydro-2-furanylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCC3CCCO3)Cc4cc(ccc4Cl)OC
InChI=1S/C20H24ClN5O4/c1-24-17-16(18(27)25(2)20(24)28)26(11-12-9-13(29-3)6-7-15(12)21)19(23-17)22-10-14-5-4-8-30-14/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,22,23)
BGXGYWNAPXYVHR-UHFFFAOYSA-N
CSID:2250574, http://www.chemspider.com/Chemical-Structure.2250574.html (accessed 09:43, Apr 25, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.89 (Adapted Stein & Brown method) Melting Pt (deg C): 285.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-015 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 2.852 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.506E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -17.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0906 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8320 (months ) Biowin4 (Primary Survey Model) : 3.0154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4423 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7502 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): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 20.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 8.04E+007 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 = 85.5851 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 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 : 136.9 Log Koc: 2.136 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 = 1.842 (BCF = 69.51) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.185E+015 hours (3.41E+014 days) Half-Life from Model Lake : 8.929E+016 hours (3.72E+015 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 5.38e-007 3 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight