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- 1 of 1 defined stereocentres
N~5~-Carbamoyl-N~2~-[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-D-ornithine
O=C(O)[C@H](NC(=O)OCCCCCn1c2ncnc(c2nc1)N(C)C)CCCNC(=O)N
InChI=1S/C19H30N8O5/c1-26(2)15-14-16(23-11-22-15)27(12-24-14)9-4-3-5-10-32-19(31)25-13(17(28)29)7-6-8-21-18(20)30/h11-13H,3-10H2,1-2H3,(H,25,31)(H,28,29)(H3,20,21,30)/t13-/m1/s1
JDHGGBWLFZUYQN-CYBMUJFWSA-N
CSID:8798794, http://www.chemspider.com/Chemical-Structure.8798794.html (accessed 00:23, May 5, 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) = 0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.41 (Adapted Stein & Brown method) Melting Pt (deg C): 301.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-016 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 348.1 log Kow used: 0.74 (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: Esters-acid Neutral Organics-acid Ureas(substituted)-acid Surfactants-anionic-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.189E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.74 (KowWin est) Log Kaw used: -25.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4800 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2667 (weeks-months) Biowin4 (Primary Survey Model) : 3.4890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2133 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3599 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): 4.01E-011 Pa (3.01E-013 mm Hg) Log Koa (Koawin est ): 26.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+004 Octanol/air (Koa) model: 3.54E+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 = 239.6105 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 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 : 425.1 Log Koc: 2.629 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 = 0.500 (BCF = 3.162) log Kow used: 0.74 (estimated) Volatilization from Water: Henry LC: 9.32E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.333E+024 hours (5.556E+022 days) Half-Life from Model Lake : 1.455E+025 hours (6.061E+023 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.4e-014 1.07 1000 Water 43 900 1000 Soil 56.9 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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