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1-{2'-[5-(Aminomethyl)-1,2-oxazol-3-yl]-2-biphenylyl}-2-(6-phenyl-3-pyridazinyl)guanidine
N/C(/NC1=CC=CC=C1C1=CC=CC=C1C1C=C(CN)ON=1)=N\C1=CC=C(N=N1)C1C=CC=CC=1
InChI=1S/C27H23N7O/c28-17-19-16-25(34-35-19)22-12-5-4-10-20(22)21-11-6-7-13-24(21)30-27(29)31-26-15-14-23(32-33-26)18-8-2-1-3-9-18/h1-16H,17,28H2,(H3,29,30,31,33)
GLCOPRLCJIBUQQ-UHFFFAOYSA-N
CSID:5245003, http://www.chemspider.com/Chemical-Structure.5245003.html (accessed 17:56, May 23, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.90 (Adapted Stein & Brown method) Melting Pt (deg C): 315.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-017 (Modified Grain method) Subcooled liquid VP: 4.88E-014 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): 37.94 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 393.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.242E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -22.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5760 Biowin2 (Non-Linear Model) : 0.0729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0907 (months ) Biowin4 (Primary Survey Model) : 3.1217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7095 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5805 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): 6.51E-012 Pa (4.88E-014 mm Hg) Log Koa (Koawin est ): 25.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+005 Octanol/air (Koa) model: 3.49E+012 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 = 126.6892 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 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 : 4.554E+007 Log Koc: 7.658 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 = 1.580 (BCF = 38.05) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 1.57E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.012E+020 hours (3.338E+019 days) Half-Life from Model Lake : 8.74E+021 hours (3.642E+020 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 3.67e-010 2.03 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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