- Double-bond stereo
- 2 of 3 defined stereocentres
Methyl N-[({(1S,2Z)-2-[(2,6-diamino-9H-purin-9-yl)methylene]cyclopropyl}methoxy)(phenoxy)phosphoryl]-L-alaninate
C[C@@H](C(=O)OC)NP(=O)(OC[C@H]\1C/C1=C/n2cnc3c2nc(nc3N)N)Oc4ccccc4
InChI=1S/C20H24N7O5P/c1-12(19(28)30-2)26-33(29,32-15-6-4-3-5-7-15)31-10-14-8-13(14)9-27-11-23-16-17(21)24-20(22)25-18(16)27/h3-7,9,11-12,14H,8,10H2,1-2H3,(H,26,29)(H4,21,22,24,25)/b13-9-/t12-,14+,33?/m0/s1
XHUFBJWIETZGNX-NJDGLRAMSA-N
CSID:2273179, http://www.chemspider.com/Chemical-Structure.2273179.html (accessed 16:35, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-008 (Modified Grain method) Subcooled liquid VP: 8.76E-008 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): 90.31 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Anilines (amino-meta) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -19.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3569 Biowin2 (Non-Linear Model) : 0.1612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0453 (months ) Biowin4 (Primary Survey Model) : 3.1818 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5807 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3552 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): 1.17E-005 Pa (8.76E-008 mm Hg) Log Koa (Koawin est ): 20.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.257 Octanol/air (Koa) model: 6.07E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.903 Mackay model : 0.954 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.6245 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.154 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 589.4 Log Koc: 2.770 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.264 (BCF = 1.836) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 1.76E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.238E+017 hours (3.016E+016 days) Half-Life from Model Lake : 7.896E+018 hours (3.29E+017 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.91e-013 0.218 1000 Water 39.5 1.44e+003 1000 Soil 60.4 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.37e+003 hr
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