Try beta.chemspider
- 2 of 2 defined stereocentres
8-Chloro-7-{2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
O=C(N1C[C@@H](O[C@H](C)C1)C)Cn2c3C(=O)N(C(=O)N(c3nc2Cl)C)C
InChI=1S/C15H20ClN5O4/c1-8-5-20(6-9(2)25-8)10(22)7-21-11-12(17-14(21)16)18(3)15(24)19(4)13(11)23/h8-9H,5-7H2,1-4H3/t8-,9+
NVQVFIFQMBJNBD-DTORHVGOSA-N
CSID:6322876, http://www.chemspider.com/Chemical-Structure.6322876.html (accessed 18:29, 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) = 0.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.97 (Adapted Stein & Brown method) Melting Pt (deg C): 260.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-013 (Modified Grain method) Subcooled liquid VP: 6.55E-011 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): 1587 log Kow used: 0.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3284.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.366E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.55 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2519 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1125 (months ) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1384 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8447 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): 8.73E-009 Pa (6.55E-011 mm Hg) Log Koa (Koawin est ): 17.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 344 Octanol/air (Koa) model: 9.1E+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 = 92.6822 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.385 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 = 0.500 (BCF = 3.162) log Kow used: 0.55 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.812E+015 hours (2.005E+014 days) Half-Life from Model Lake : 5.249E+016 hours (2.187E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.38e-008 2.77 1000 Water 47 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.0947 1.3e+004 0 Persistence Time: 1.21e+003 hr
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