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N-Benzyl-N-(2,2-dichloroethyl)-1H-imidazol-2-amine
c1ccc(cc1)CN(CC(Cl)Cl)c2[nH]ccn2
InChI=1S/C12H13Cl2N3/c13-11(14)9-17(12-15-6-7-16-12)8-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,15,16)
BYIXHEQYRYIDCS-UHFFFAOYSA-N
CSID:316780, http://www.chemspider.com/Chemical-Structure.316780.html (accessed 15:47, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.49 (Adapted Stein & Brown method) Melting Pt (deg C): 162.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.34E-008 (Modified Grain method) Subcooled liquid VP: 1.12E-006 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): 38.77 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 251.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.979E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -7.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3190 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0230 (months ) Biowin4 (Primary Survey Model) : 2.9736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1737 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8651 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): 0.000149 Pa (1.12E-006 mm Hg) Log Koa (Koawin est ): 10.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0201 Octanol/air (Koa) model: 0.0102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.42 Mackay model : 0.616 Octanol/air (Koa) model: 0.45 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.1578 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1052 Log Koc: 3.022 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 = 1.709 (BCF = 51.23) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 7.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.212E+006 hours (5.05E+004 days) Half-Life from Model Lake : 1.322E+007 hours (5.509E+005 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00623 1.21 1000 Water 11.1 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.379 1.3e+004 0 Persistence Time: 2.42e+003 hr
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