Try beta.chemspider
- Double-bond stereo
8-[(2E)-2-Buten-1-ylsulfanyl]-7-(4-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
C/C=C/CSc1nc2c(n1Cc3ccc(cc3)Cl)c(=O)n(c(=O)n2C)C
InChI=1S/C18H19ClN4O2S/c1-4-5-10-26-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-12-6-8-13(19)9-7-12/h4-9H,10-11H2,1-3H3/b5-4+
BYXWORKOAMYVID-SNAWJCMRSA-N
CSID:4694195, http://www.chemspider.com/Chemical-Structure.4694195.html (accessed 22:27, Jul 6, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.94 (Adapted Stein & Brown method) Melting Pt (deg C): 267.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-014 (Modified Grain method) Subcooled liquid VP: 2.66E-011 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): 0.2238 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.340E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -11.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4875 Biowin2 (Non-Linear Model) : 0.0622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4271 (weeks-months) Biowin4 (Primary Survey Model) : 3.3875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4044 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6327 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (Koawin est ): 16.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: 3.81E+003 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 = 104.5415 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.1415 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.228 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.145 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 1326 Log Koc: 3.123 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 = 3.080 (BCF = 1203) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.043E+009 hours (3.768E+008 days) Half-Life from Model Lake : 9.866E+010 hours (4.111E+009 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0212 1.14 1000 Water 10.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 20.1 8.1e+003 0 Persistence Time: 1.65e+003 hr
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