Try beta.chemspider
- Double-bond stereo
2-({7-[(2E)-2-Buten-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}sulfanyl)acetamide
C/C=C/Cn1c2c(=O)[nH]c(=O)n(c2nc1SCC(=O)N)C
InChI=1S/C12H15N5O3S/c1-3-4-5-17-8-9(14-12(17)21-6-7(13)18)16(2)11(20)15-10(8)19/h3-4H,5-6H2,1-2H3,(H2,13,18)(H,15,19,20)/b4-3+
AELFUDCDJSUOBV-ONEGZZNKSA-N
CSID:4687652, http://www.chemspider.com/Chemical-Structure.4687652.html (accessed 14:42, May 11, 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) = 0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.17 (Adapted Stein & Brown method) Melting Pt (deg C): 295.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-016 (Modified Grain method) Subcooled liquid VP: 6.4E-013 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): 5426 log Kow used: 0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.613E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (KowWin est) Log Kaw used: -17.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9189 Biowin2 (Non-Linear Model) : 0.9589 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7597 (weeks ) Biowin4 (Primary Survey Model) : 3.8759 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0305 Biowin6 (MITI Non-Linear Model): 0.0103 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3037 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): 8.53E-011 Pa (6.4E-013 mm Hg) Log Koa (Koawin est ): 17.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+004 Octanol/air (Koa) model: 9.08E+004 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 = 102.4915 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.0915 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.252 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.166 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 : 13.04 Log Koc: 1.115 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: 0.35 (estimated) Volatilization from Water: Henry LC: 1.48E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.958E+015 hours (2.899E+014 days) Half-Life from Model Lake : 7.59E+016 hours (3.163E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.06e-005 1.15 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 587 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight