1-Cyano-3-(2-methyl-1-benzofuran-5-yl)-2-{2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl}guanidine
O=C4N(CC(=O)N1CCCC1)CCCCC4/N=C(\NC#N)Nc3cc2c(oc(c2)C)cc3
InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)
BQUXAJWDRCSKFN-UHFFFAOYSA-N
CSID:8021596, http://www.chemspider.com/Chemical-Structure.8021596.html (accessed 23:59, Apr 19, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.76 (Adapted Stein & Brown method) Melting Pt (deg C): 284.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-015 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 7.556 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -15.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7810 Biowin2 (Non-Linear Model) : 0.7033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9163 (months ) Biowin4 (Primary Survey Model) : 3.4519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1969 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2256 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 18.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 4.66E+005 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 = 254.6521 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 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 : 6.174E+005 Log Koc: 5.791 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 = 1.446 (BCF = 27.91) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 7.95E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.539E+014 hours (6.411E+012 days) Half-Life from Model Lake : 1.679E+015 hours (6.994E+013 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 2.88e-005 1.01 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.185 1.3e+004 0 Persistence Time: 2.57e+003 hr
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