Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl {(3R)-1-[7-(2-butyn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-3-piperidinyl}carbamate
O=C(OC(C)(C)C)N[C@@H]3CCCN(c2nc1N(C(=O)NC(=O)c1n2CC#CC)C)C3
InChI=1S/C20H28N6O4/c1-6-7-11-26-14-15(24(5)18(28)23-16(14)27)22-17(26)25-10-8-9-13(12-25)21-19(29)30-20(2,3)4/h13H,8-12H2,1-5H3,(H,21,29)(H,23,27,28)/t13-/m1/s1
MKEXJLGKOKCUEB-CYBMUJFWSA-N
CSID:9720952, http://www.chemspider.com/Chemical-Structure.9720952.html (accessed 05:15, Jun 1, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.72 (Adapted Stein & Brown method) Melting Pt (deg C): 304.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-016 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 4.361 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.784E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -17.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2396 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7652 (months ) Biowin4 (Primary Survey Model) : 2.9990 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4448 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3855 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): 2.56E-011 Pa (1.92E-013 mm Hg) Log Koa (Koawin est ): 20.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+005 Octanol/air (Koa) model: 9.02E+007 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 = 115.0363 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.116 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 544.4 Log Koc: 2.736 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.774 (BCF = 59.44) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.08E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.106E+016 hours (4.61E+014 days) Half-Life from Model Lake : 1.207E+017 hours (5.029E+015 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 5.77e-006 2.23 1000 Water 9.9 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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