Try beta.chemspider
N-(3-Methylbutyl)-5-[(1,4,5-triphenyl-1H-imidazol-2-yl)sulfanyl]pentanamide
CC(C)CCNC(=O)CCCCSc1nc(c(n1c2ccccc2)c3ccccc3)c4ccccc4
InChI=1S/C31H35N3OS/c1-24(2)21-22-32-28(35)20-12-13-23-36-31-33-29(25-14-6-3-7-15-25)30(26-16-8-4-9-17-26)34(31)27-18-10-5-11-19-27/h3-11,14-19,24H,12-13,20-23H2,1-2H3,(H,32,35)
KWBMASGVDVLBPZ-UHFFFAOYSA-N
CSID:2507193, http://www.chemspider.com/Chemical-Structure.2507193.html (accessed 03:37, Jul 4, 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) = 8.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.56 (Adapted Stein & Brown method) Melting Pt (deg C): 329.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-018 (Modified Grain method) Subcooled liquid VP: 7.72E-015 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): 5.718e-005 log Kow used: 8.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.273e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.195E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.33 (KowWin est) Log Kaw used: -15.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1050 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1111 (months ) Biowin4 (Primary Survey Model) : 3.3498 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2720 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6778 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): 1.03E-012 Pa (7.72E-015 mm Hg) Log Koa (Koawin est ): 23.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+006 Octanol/air (Koa) model: 2.26E+011 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 = 76.2219 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.684 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 : 1.252E+008 Log Koc: 8.098 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 = 2.990 (BCF = 977.4) log Kow used: 8.33 (estimated) Volatilization from Water: Henry LC: 5.68E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3E+014 hours (9.582E+012 days) Half-Life from Model Lake : 2.509E+015 hours (1.045E+014 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00344 3.37 1000 Water 1.18 1.44e+003 1000 Soil 40.8 2.88e+003 1000 Sediment 58 1.3e+004 0 Persistence Time: 6.03e+003 hr
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