Try beta.chemspider
8-(Butylsulfanyl)-7-[2-hydroxy-3-(1-naphthyloxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCCCSc1nc2c(n1CC(COc3cccc4c3cccc4)O)c(=O)[nH]c(=O)n2C
InChI=1S/C23H26N4O4S/c1-3-4-12-32-23-24-20-19(21(29)25-22(30)26(20)2)27(23)13-16(28)14-31-18-11-7-9-15-8-5-6-10-17(15)18/h5-11,16,28H,3-4,12-14H2,1-2H3,(H,25,29,30)
OBWRITKOPLLWAU-UHFFFAOYSA-N
CSID:2379101, http://www.chemspider.com/Chemical-Structure.2379101.html (accessed 07:22, May 16, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 786.16 (Adapted Stein & Brown method) Melting Pt (deg C): 346.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-023 (Modified Grain method) Subcooled liquid VP: 1.44E-019 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): 0.2333 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.19204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.024E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -17.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9302 Biowin2 (Non-Linear Model) : 0.8537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5949 (weeks-months) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0290 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0339 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): 1.92E-017 Pa (1.44E-019 mm Hg) Log Koa (Koawin est ): 22.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.56E+011 Octanol/air (Koa) model: 5.21E+009 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 = 267.8168 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.755 Min 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 : 511.7 Log Koc: 2.709 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 = 2.055 (BCF = 113.5) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 3.03E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.12E+016 hours (1.717E+015 days) Half-Life from Model Lake : 4.494E+017 hours (1.873E+016 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.0363 0.959 1000 Water 15.3 900 1000 Soil 75.1 1.8e+003 1000 Sediment 9.56 8.1e+003 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight