Try beta.chemspider
4,5-Bis(1,3-benzodioxol-5-ylmethyl)-1-methyl-1H-imidazol-2-amine
CN1C(=C(N=C1N)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI=1S/C20H19N3O4/c1-23-15(7-13-3-5-17-19(9-13)27-11-25-17)14(22-20(23)21)6-12-2-4-16-18(8-12)26-10-24-16/h2-5,8-9H,6-7,10-11H2,1H3,(H2,21,22)
CHUHMZZQHYOKBF-UHFFFAOYSA-N
CSID:8197315, http://www.chemspider.com/Chemical-Structure.8197315.html (accessed 04:42, Apr 24, 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.44 (Adapted Stein & Brown method) Melting Pt (deg C): 239.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-012 (Modified Grain method) Subcooled liquid VP: 9.37E-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): 5.149 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.211E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -11.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0183 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9735 (months ) Biowin4 (Primary Survey Model) : 3.2099 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1675 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6702 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): 1.25E-007 Pa (9.37E-010 mm Hg) Log Koa (Koawin est ): 15.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24 Octanol/air (Koa) model: 390 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.1884 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.381 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 71.14 Log Koc: 1.852 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 = 1.993 (BCF = 98.44) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 4.87E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+010 hours (9.575E+008 days) Half-Life from Model Lake : 2.507E+011 hours (1.045E+010 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.000348 0.57 1000 Water 9.31 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.801 1.3e+004 0 Persistence Time: 2.79e+003 hr
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