Try beta.chemspider
N-(2-Chloro-7H-purin-6-yl)-beta-alanine
c1[nH]c2c(n1)nc(nc2NCCC(=O)O)Cl
InChI=1S/C8H8ClN5O2/c9-8-13-6(10-2-1-4(15)16)5-7(14-8)12-3-11-5/h3H,1-2H2,(H,15,16)(H2,10,11,12,13,14)
VBNPITSJNZARMF-UHFFFAOYSA-N
CSID:17460184, http://www.chemspider.com/Chemical-Structure.17460184.html (accessed 04:46, Jun 1, 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) = 0.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.56 (Adapted Stein & Brown method) Melting Pt (deg C): 208.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-010 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 2111 log Kow used: 0.21 (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: Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.163E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.21 (KowWin est) Log Kaw used: -16.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2890 Biowin2 (Non-Linear Model) : 0.0241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6882 (weeks-months) Biowin4 (Primary Survey Model) : 3.6110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1300 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2993 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): 6.33E-006 Pa (4.75E-008 mm Hg) Log Koa (Koawin est ): 16.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.474 Octanol/air (Koa) model: 8.61E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.7427 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.21 (estimated) Volatilization from Water: Henry LC: 1.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.054E+014 hours (3.356E+013 days) Half-Life from Model Lake : 8.786E+015 hours (3.661E+014 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 4.16e-010 2.34 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 987 hr
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