- 1 of 1 defined stereocentres
7-[(2R)-2-Hydroxy-3-{4-[3-(phenylsulfanyl)propyl]-1-piperazinyl}propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
O=C4c1c(ncn1C[C@H](O)CN2CCN(CC2)CCCSc3ccccc3)N(C(=O)N4C)C
InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3/t18-/m1/s1
JTOUASWUIMAMAD-GOSISDBHSA-N
CSID:5473788, http://www.chemspider.com/Chemical-Structure.5473788.html (accessed 01:26, Oct 3, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.06 (Adapted Stein & Brown method) Melting Pt (deg C): 315.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-020 (Modified Grain method) Subcooled liquid VP: 1.95E-017 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): 115 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3104.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.624E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -22.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3988 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8271 (months ) Biowin4 (Primary Survey Model) : 2.7242 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3770 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2104 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): 2.6E-015 Pa (1.95E-017 mm Hg) Log Koa (Koawin est ): 23.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+009 Octanol/air (Koa) model: 6.49E+010 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 = 249.8927 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 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 : 524.1 Log Koc: 2.719 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 = -0.476 (BCF = 0.334) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 1.25E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+021 hours (4.243E+019 days) Half-Life from Model Lake : 1.111E+022 hours (4.628E+020 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.48e-006 1.03 1000 Water 41.5 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 0.0916 1.3e+004 0 Persistence Time: 1.32e+003 hr
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