Try beta.chemspider
2,3-Dihydro-1H-imidazo[1,2-a]benzimidazole
c1ccc2c(c1)nc3n2CCN3
InChI=1S/C9H9N3/c1-2-4-8-7(3-1)11-9-10-5-6-12(8)9/h1-4H,5-6H2,(H,10,11)
DSOYHAWYIJNVGK-UHFFFAOYSA-N
CSID:4544566, http://www.chemspider.com/Chemical-Structure.4544566.html (accessed 08:43, Jun 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.45 (Adapted Stein & Brown method) Melting Pt (deg C): 131.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-006 (Modified Grain method) Subcooled liquid VP: 6.32E-005 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): 7297 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1170.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -7.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4380 Biowin2 (Non-Linear Model) : 0.2389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7124 (weeks-months) Biowin4 (Primary Survey Model) : 3.5097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1532 Biowin6 (MITI Non-Linear Model): 0.0876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0635 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): 0.00843 Pa (6.32E-005 mm Hg) Log Koa (Koawin est ): 8.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000356 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0277 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.5730 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 433.9 Log Koc: 2.637 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 = 0.180 (BCF = 1.513) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 6.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+006 hours (4.802E+004 days) Half-Life from Model Lake : 1.257E+007 hours (5.238E+005 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 0.00752 1.24 1000 Water 39.5 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.03e+003 hr
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