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N-{N'-[2-(5-Chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl}-2-methylbutanamide
CCC(C)C(=O)N/C(=N\CCc1c[nH]c2c1cc(cc2)Cl)/Nc3nc(cc(n3)C)C
InChI=1S/C22H27ClN6O/c1-5-13(2)20(30)28-21(29-22-26-14(3)10-15(4)27-22)24-9-8-16-12-25-19-7-6-17(23)11-18(16)19/h6-7,10-13,25H,5,8-9H2,1-4H3,(H2,24,26,27,28,29,30)
RBZVAAQCBKIROA-UHFFFAOYSA-N
CSID:4058146, http://www.chemspider.com/Chemical-Structure.4058146.html (accessed 14:50, Aug 1, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.60 (Adapted Stein & Brown method) Melting Pt (deg C): 270.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-014 (Modified Grain method) Subcooled liquid VP: 1.78E-011 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): 0.3175 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.317E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -15.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5023 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6354 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9579 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4656 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0274 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): 2.37E-009 Pa (1.78E-011 mm Hg) Log Koa (Koawin est ): 20.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 2.7E+007 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 = 169.9269 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.755 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 : 2.833E+005 Log Koc: 5.452 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 = 2.741 (BCF = 550.9) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 6.57E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.841E+014 hours (7.672E+012 days) Half-Life from Model Lake : 2.009E+015 hours (8.37E+013 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 9.91e-007 1.51 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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