2,8-Diamino-9-(2-thienylmethyl)-3,9-dihydro-6H-purin-6-one
c1cc(sc1)Cn2c3c(c(=O)nc([nH]3)N)nc2N
InChI=1S/C10H10N6OS/c11-9-14-7-6(8(17)15-9)13-10(12)16(7)4-5-2-1-3-18-5/h1-3H,4H2,(H2,12,13)(H3,11,14,15,17)
HANOSGYMKMNFON-UHFFFAOYSA-N
CSID:129687, http://www.chemspider.com/Chemical-Structure.129687.html (accessed 15:15, Sep 25, 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) = -1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.62 (Adapted Stein & Brown method) Melting Pt (deg C): 231.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-011 (Modified Grain method) Subcooled liquid VP: 2.54E-009 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): 6.383e+005 log Kow used: -1.76 (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 Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.218E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.76 (KowWin est) Log Kaw used: -17.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6227 Biowin2 (Non-Linear Model) : 0.3283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6195 (weeks-months) Biowin4 (Primary Survey Model) : 3.4693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0992 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5425 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): 3.39E-007 Pa (2.54E-009 mm Hg) Log Koa (Koawin est ): 15.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86 Octanol/air (Koa) model: 1.27E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.6828 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.365E+004 Log Koc: 4.135 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: -1.76 (estimated) Volatilization from Water: Henry LC: 8.22E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.154E+016 hours (4.806E+014 days) Half-Life from Model Lake : 1.258E+017 hours (5.243E+015 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 6.19e-010 1.58 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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