Try beta.chemspider
1-[3-(3,4-Difluorophenyl)-3-(2-pyridinyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
c1ccnc(c1)C(CCN/C(=N/CCCc2cnc[nH]2)/N)c3ccc(c(c3)F)F
InChI=1S/C21H24F2N6/c22-18-7-6-15(12-19(18)23)17(20-5-1-2-9-26-20)8-11-28-21(24)27-10-3-4-16-13-25-14-29-16/h1-2,5-7,9,12-14,17H,3-4,8,10-11H2,(H,25,29)(H3,24,27,28)
ZHUPJEZTXBUHGR-UHFFFAOYSA-N
CSID:2338745, http://www.chemspider.com/Chemical-Structure.2338745.html (accessed 01:57, Apr 27, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.47 (Adapted Stein & Brown method) Melting Pt (deg C): 245.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-012 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 45.31 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.886E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -17.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1074 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1409 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2658 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5191 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): 5.43E-008 Pa (4.07E-010 mm Hg) Log Koa (Koawin est ): 20.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.3 Octanol/air (Koa) model: 1.26E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.4822 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 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 : 6.302E+006 Log Koc: 6.799 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 = 2.131 (BCF = 135.1) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.104E+015 hours (2.126E+014 days) Half-Life from Model Lake : 5.567E+016 hours (2.32E+015 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 1.44e-009 1.32 1000 Water 4.46 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.801 3.89e+004 0 Persistence Time: 7.81e+003 hr
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