Try beta.chemspider
- 1 of 1 defined stereocentres
8-{[(2R)-2-Hydroxy-2-phenylethyl]amino}-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(nc1NC[C@@H](c3ccccc3)O)n(c(=O)n(c2=O)C)C
InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
JXNWYWZIOMMTSY-NSHDSACASA-N
CSID:633918, http://www.chemspider.com/Chemical-Structure.633918.html (accessed 02:09, Jul 7, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.60 (Adapted Stein & Brown method) Melting Pt (deg C): 255.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-016 (Modified Grain method) Subcooled liquid VP: 2.51E-013 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): 1138 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1801 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Benzyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.898E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6438 Biowin2 (Non-Linear Model) : 0.3411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5184 (weeks-months) Biowin4 (Primary Survey Model) : 3.3985 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1823 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2524 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): 3.35E-011 Pa (2.51E-013 mm Hg) Log Koa (Koawin est ): 18.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.96E+004 Octanol/air (Koa) model: 5.64E+005 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 = 62.0529 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.068 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 : 10 Log Koc: 1.000 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 = -0.575 (BCF = 0.2663) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.748E+015 hours (4.062E+014 days) Half-Life from Model Lake : 1.063E+017 hours (4.431E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 8.67e-006 4.14 1000 Water 40.5 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.06e+003 hr
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