Try beta.chemspider
- 2 of 2 defined stereocentres
(3R)-4-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-3-(hydroxymethyl)butyl L-valinate
CC(C)[C@@H](C(=O)OCC[C@H](Cn1cnc2c1[nH]c(nc2=O)N)CO)N
InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1
ATSZELKUSAREPW-ZJUUUORDSA-N
CSID:168312, http://www.chemspider.com/Chemical-Structure.168312.html (accessed 23:39, 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) = -3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.82 (Adapted Stein & Brown method) Melting Pt (deg C): 261.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-016 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 1e+006 log Kow used: -3.26 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.26 (KowWin est) Log Kaw used: -21.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0665 Biowin2 (Non-Linear Model) : 0.9868 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7450 (weeks-months) Biowin4 (Primary Survey Model) : 3.7410 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2608 Biowin6 (MITI Non-Linear Model): 0.0409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8047 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): 1.37E-011 Pa (1.03E-013 mm Hg) Log Koa (Koawin est ): 17.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+005 Octanol/air (Koa) model: 1.39E+005 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 = 164.6741 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.779 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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 : 995.9 Log Koc: 2.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.757E-005 L/mol-sec Kb Half-Life at pH 8: 796.511 years Kb Half-Life at pH 7: 7965.115 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.26 (estimated) Volatilization from Water: Henry LC: 2.37E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.637E+019 hours (1.932E+018 days) Half-Life from Model Lake : 5.059E+020 hours (2.108E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.13e-009 1.54 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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