Try beta.chemspider
2,2'-(1,3-Oxazole-2,5-diyl)bis(N'-isopropyl-1H-benzimidazole-6-carboximidamide)
CC(C)/N=C(/c1ccc2c(c1)[nH]c(n2)c3cnc(o3)c4[nH]c5cc(ccc5n4)/C(=N/C(C)C)/N)\N
InChI=1S/C25H27N9O/c1-12(2)29-21(26)14-5-7-16-18(9-14)33-23(31-16)20-11-28-25(35-20)24-32-17-8-6-15(10-19(17)34-24)22(27)30-13(3)4/h5-13H,1-4H3,(H2,26,29)(H2,27,30)(H,31,33)(H,32,34)
LVSHRGFNHJCHCY-UHFFFAOYSA-N
CSID:415625, http://www.chemspider.com/Chemical-Structure.415625.html (accessed 15:47, Jul 4, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 751.13 (Adapted Stein & Brown method) Melting Pt (deg C): 329.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-018 (Modified Grain method) Subcooled liquid VP: 7E-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): 0.02068 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.364E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -23.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5245 Biowin2 (Non-Linear Model) : 0.0255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1637 (months ) Biowin4 (Primary Survey Model) : 3.1717 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7240 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4819 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): 9.33E-013 Pa (7E-015 mm Hg) Log Koa (Koawin est ): 28.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+006 Octanol/air (Koa) model: 3.2E+015 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 = 188.2444 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.682 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 : 2.278E+007 Log Koc: 7.358 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 = 2.573 (BCF = 374.2) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 3.34E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.794E+022 hours (1.581E+021 days) Half-Life from Model Lake : 4.139E+023 hours (1.725E+022 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 5.35e-011 1.36 1000 Water 8.14 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 4.46 1.3e+004 0 Persistence Time: 2.99e+003 hr
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