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7-(2-Hydroxy-3-phenoxypropyl)-3-methyl-8-(nonylsulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CCCCCCCCCSc1nc2c(n1CC(COc3ccccc3)O)c(=O)[nH]c(=O)n2C
InChI=1S/C24H34N4O4S/c1-3-4-5-6-7-8-12-15-33-24-25-21-20(22(30)26-23(31)27(21)2)28(24)16-18(29)17-32-19-13-10-9-11-14-19/h9-11,13-14,18,29H,3-8,12,15-17H2,1-2H3,(H,26,30,31)
OIJIENQSPVTMNR-UHFFFAOYSA-N
CSID:3051380, http://www.chemspider.com/Chemical-Structure.3051380.html (accessed 09:28, Jul 26, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 773.28 (Adapted Stein & Brown method) Melting Pt (deg C): 340.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.95E-023 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 0.01406 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.419E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -16.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0488 Biowin2 (Non-Linear Model) : 0.9637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5725 (weeks-months) Biowin4 (Primary Survey Model) : 3.6435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1419 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5051 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): 5.11E-017 Pa (3.83E-019 mm Hg) Log Koa (Koawin est ): 21.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E+010 Octanol/air (Koa) model: 2.35E+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 = 96.3860 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 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 : 963.5 Log Koc: 2.984 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 = 2.040 (BCF = 109.7) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 1.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.965E+014 hours (4.152E+013 days) Half-Life from Model Lake : 1.087E+016 hours (4.53E+014 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.0505 2.66 1000 Water 5.59 900 1000 Soil 42.9 1.8e+003 1000 Sediment 51.4 8.1e+003 0 Persistence Time: 2.2e+003 hr
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