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- 5 of 5 defined stereocentres
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.0~2,4~]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione
CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)[C@H]3C[C@H]4C[C@@H]3[C@@H]5[C@H]4O5
InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13+,14-/m1/s1
OQCJPFYWFGUHIN-VSEIDBEKSA-N
Date of deprecation: 16:17, Jun 25, 2015 Reason for deprecation: Deprecate record: Inverted stereochemistry on the bridge head.
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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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.15 (Adapted Stein & Brown method) Melting Pt (deg C): 258.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-013 (Modified Grain method) Subcooled liquid VP: 7.76E-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): 29.19 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.353E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2909 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3545 (weeks-months) Biowin4 (Primary Survey Model) : 3.2726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0331 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3601 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): 1.03E-008 Pa (7.76E-011 mm Hg) Log Koa (Koawin est ): 15.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 290 Octanol/air (Koa) model: 459 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 = 55.8298 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.299 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 : 49.96 Log Koc: 1.699 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.734E-002 L/mol-sec Ka Half-Life at pH 7: 4.639 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.428 (BCF = 26.81) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 7.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.445E+011 hours (6.02E+009 days) Half-Life from Model Lake : 1.576E+012 hours (6.568E+010 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.00119 4.6 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.191 8.1e+003 0 Persistence Time: 1.72e+003 hr
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