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4-Amino-N-[(4-chlorobenzyl)oxy]-N'-(2,5-dimethylphenyl)-1,2,5-oxadiazole-3-carboximidamide
Cc1ccc(c(c1)/N=C(/c2c(non2)N)\NOCc3ccc(cc3)Cl)C
InChI=1S/C18H18ClN5O2/c1-11-3-4-12(2)15(9-11)21-18(16-17(20)23-26-22-16)24-25-10-13-5-7-14(19)8-6-13/h3-9H,10H2,1-2H3,(H2,20,23)(H,21,24)
PYFAHYDXIZROBW-UHFFFAOYSA-N
CSID:2132364, http://www.chemspider.com/Chemical-Structure.2132364.html (accessed 20:46, May 17, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.57 (Adapted Stein & Brown method) Melting Pt (deg C): 212.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-010 (Modified Grain method) Subcooled liquid VP: 2.65E-008 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): 0.0662 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.973E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -12.620 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2637 Biowin2 (Non-Linear Model) : 0.0064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8862 (months ) Biowin4 (Primary Survey Model) : 2.9005 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4608 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2629 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): 3.53E-006 Pa (2.65E-008 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.849 Octanol/air (Koa) model: 4.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9563 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.690 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.611E+005 Log Koc: 5.417 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 = 3.663 (BCF = 4599) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 5.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.923E+011 hours (8.014E+009 days) Half-Life from Model Lake : 2.098E+012 hours (8.742E+010 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.33 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 8.27e-007 3.38 1000 Water 3.39 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 39.7 1.3e+004 0 Persistence Time: 4.62e+003 hr
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