Try beta.chemspider
- 4 of 4 defined stereocentres
1,3-Dihexyl-7-(2,3-O-isopropylidene-beta-D-ribofuranosyl)-3,7-dihydro-1H-purine-2,6-dione
O=C4c1c(ncn1[C@@H]2O[C@@H]([C@H]3OC(O[C@@H]23)(C)C)CO)N(C(=O)N4CCCCCC)CCCCCC
InChI=1S/C25H40N4O6/c1-5-7-9-11-13-27-21-18(22(31)28(24(27)32)14-12-10-8-6-2)29(16-26-21)23-20-19(17(15-30)33-23)34-25(3,4)35-20/h16-17,19-20,23,30H,5-15H2,1-4H3/t17-,19-,20-,23-/m1/s1
HAMXIPNWFVEJME-ZDXOVATRSA-N
CSID:8543847, http://www.chemspider.com/Chemical-Structure.8543847.html (accessed 10:44, May 11, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.64 (Adapted Stein & Brown method) Melting Pt (deg C): 308.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-020 (Modified Grain method) Subcooled liquid VP: 6.17E-017 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): 0.008785 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.010E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -18.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3374 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6291 (weeks-months) Biowin4 (Primary Survey Model) : 3.6219 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0830 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7426 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): 8.23E-015 Pa (6.17E-017 mm Hg) Log Koa (Koawin est ): 24.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+008 Octanol/air (Koa) model: 2.85E+011 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 = 79.2518 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 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 = 2.121 (BCF = 132.1) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 1.36E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.555E+016 hours (3.981E+015 days) Half-Life from Model Lake : 1.042E+018 hours (4.343E+016 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.00196 3.24 1000 Water 4 900 1000 Soil 51.8 1.8e+003 1000 Sediment 44.2 8.1e+003 0 Persistence Time: 3.11e+003 hr
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