Try beta.chemspider
10-(3-Chloro-2-hydroxypropyl)-1,3-dimethyl-7,8-dihydro-1H-[1,3]diazepino[2,1-f]purine-2,4,9(3H,6H,10H)-trione
Cn1c2c(c(=O)n(c1=O)C)n3c(n2)N(C(=O)CCC3)CC(CCl)O
InChI=1S/C14H18ClN5O4/c1-17-11-10(12(23)18(2)14(17)24)19-5-3-4-9(22)20(13(19)16-11)7-8(21)6-15/h8,21H,3-7H2,1-2H3
DJBFBWBLPIJUBS-UHFFFAOYSA-N
CSID:347606, http://www.chemspider.com/Chemical-Structure.347606.html (accessed 15:59, May 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.26 (Adapted Stein & Brown method) Melting Pt (deg C): 279.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-018 (Modified Grain method) Subcooled liquid VP: 6.24E-015 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): 2375 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5891.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.898E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -18.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8357 Biowin2 (Non-Linear Model) : 0.4782 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3455 (weeks-months) Biowin4 (Primary Survey Model) : 3.5687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0507 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2467 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): 8.32E-013 Pa (6.24E-015 mm Hg) Log Koa (Koawin est ): 18.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+006 Octanol/air (Koa) model: 1.51E+006 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 = 52.8994 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.426 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 : 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: 0.45 (estimated) Volatilization from Water: Henry LC: 1.12E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.86E+016 hours (4.108E+015 days) Half-Life from Model Lake : 1.076E+018 hours (4.482E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.35e-005 4.85 1000 Water 44.6 900 1000 Soil 55.3 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 997 hr
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