- 2 of 2 defined stereocentres
(2S,3R)-3-(6-Amino-9H-purin-9-yl)-2-nonanol
CCCCCC[C@H]([C@H](C)O)n1cnc2c1ncnc2N
InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
IOSAAWHGJUZBOG-WDEREUQCSA-N
CSID:132030, http://www.chemspider.com/Chemical-Structure.132030.html (accessed 03:48, Dec 8, 2023)
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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.85 (Adapted Stein & Brown method) Melting Pt (deg C): 202.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method) Subcooled liquid VP: 8.81E-010 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): 247.5 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7865e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.740E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -13.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6489 Biowin2 (Non-Linear Model) : 0.5311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9096 (weeks ) Biowin4 (Primary Survey Model) : 3.7377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0534 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1785 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-007 Pa (8.81E-010 mm Hg) Log Koa (Koawin est ): 15.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.5 Octanol/air (Koa) model: 1.57E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.5623 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 201.2 Log Koc: 2.304 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.297 (BCF = 1.98) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 5.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.847E+012 hours (7.695E+010 days) Half-Life from Model Lake : 2.015E+013 hours (8.394E+011 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 1.34e-005 1.17 1000 Water 21.4 360 1000 Soil 78.6 720 1000 Sediment 0.0887 3.24e+003 0 Persistence Time: 724 hr
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