Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl 4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxytetrahydro-2-furanyl]-9H-purin-2-yl}-2-propyn-1-yl)-1-piperidinecarboxylate (non-preferred name)
COC(=O)N1CCC(CC1)CC#Cc2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NC5CC5)O)O)N
InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
SQJXTUJMBYVDBB-RQXXJAGISA-N
CSID:9802190, http://www.chemspider.com/Chemical-Structure.9802190.html (accessed 17:36, May 21, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 796.24 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-024 (Modified Grain method) Subcooled liquid VP: 9.23E-021 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): 45.08 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -27.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5358 Biowin2 (Non-Linear Model) : 0.0297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1707 (months ) Biowin4 (Primary Survey Model) : 3.6669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2737 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6337 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): 1.23E-018 Pa (9.23E-021 mm Hg) Log Koa (Koawin est ): 29.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+012 Octanol/air (Koa) model: 4.45E+016 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 = 278.6312 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.639 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.520E-013 L/mol-sec Kb Half-Life at pH 8: 6.240E+010 years Kb Half-Life at pH 7: 6.240E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.386 (BCF = 2.43) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 3.47E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.771E+026 hours (1.571E+025 days) Half-Life from Model Lake : 4.114E+027 hours (1.714E+026 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.01e-008 0.92 1000 Water 36.5 1.44e+003 1000 Soil 63.4 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight