Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-Methyl-2-propanyl {(2Z)-4-[{(2R)-2-[(1R)-1-(6-amino-9H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl}(methyl)amino]-2-buten-1-yl}carbamate
O=C(OC(C)(C)C)NC/C=C\CN(C)C[C@@H](O[C@@H](n1c2ncnc(c2nc1)N)CO)CO
InChI=1S/C20H33N7O5/c1-20(2,3)32-19(30)22-7-5-6-8-26(4)9-14(10-28)31-15(11-29)27-13-25-16-17(21)23-12-24-18(16)27/h5-6,12-15,28-29H,7-11H2,1-4H3,(H,22,30)(H2,21,23,24)/b6-5-/t14-,15-/m1/s1
WWYBDEHSTYBAQP-JBZXTQMFSA-N
CSID:9060150, http://www.chemspider.com/Chemical-Structure.9060150.html (accessed 13:07, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.86 (Adapted Stein & Brown method) Melting Pt (deg C): 286.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.57E-019 (Modified Grain method) Subcooled liquid VP: 4.4E-016 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): 462.8 log Kow used: 0.23 (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: Aliphatic Amines Aromatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.150E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -26.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.431 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0407 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8640 (months ) Biowin4 (Primary Survey Model) : 3.0893 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3496 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7005 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): 5.87E-014 Pa (4.4E-016 mm Hg) Log Koa (Koawin est ): 26.431 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E+007 Octanol/air (Koa) model: 6.62E+013 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 = 394.0231 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 401.6231 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.545 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.175 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1.666E-005 L/mol-sec Kb Half-Life at pH 8: 1318.232 years Kb Half-Life at pH 7: 1.318E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 1.54E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.079E+024 hours (3.366E+023 days) Half-Life from Model Lake : 8.813E+025 hours (3.672E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.42e-012 0.498 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
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