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4-Benzyl-10-(benzyloxy)-7,8,9,10-tetrahydro[1,4]diazepino[1,2,3-gh]purin-4-ium
n2c1[n+](cn4c1c(nc2)N(OCc3ccccc3)CCC4)Cc5ccccc5
InChI=1S/C22H22N5O/c1-3-8-18(9-4-1)14-26-17-25-12-7-13-27(22-20(25)21(26)23-16-24-22)28-15-19-10-5-2-6-11-19/h1-6,8-11,16-17H,7,12-15H2/q+1
BVFGPQSYRJPTQO-UHFFFAOYSA-N
CSID:9340799, http://www.chemspider.com/Chemical-Structure.9340799.html (accessed 19:44, May 8, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.40 (Adapted Stein & Brown method) Melting Pt (deg C): 241.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-012 (Modified Grain method) Subcooled liquid VP: 6.98E-010 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): 0.00726 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.121E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -10.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8269 Biowin2 (Non-Linear Model) : 0.7912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4223 (weeks-months) Biowin4 (Primary Survey Model) : 3.3216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3465 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2474 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): 9.31E-008 Pa (6.98E-010 mm Hg) Log Koa (Koawin est ): 15.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.2 Octanol/air (Koa) model: 1.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.0381 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.924E+005 Log Koc: 5.951 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 = 3.529 (BCF = 3384) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.053E+008 hours (2.939E+007 days) Half-Life from Model Lake : 7.694E+009 hours (3.206E+008 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0102 1.15 1000 Water 6.16 900 1000 Soil 55.2 1.8e+003 1000 Sediment 38.6 8.1e+003 0 Persistence Time: 2.35e+003 hr
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