Try beta.chemspider
1-[(4-Ethyl-5-{[2-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-azepanone
O=C(c1cc(n(c1C)C(C)C)C)CSc2nnc(n2CC)CN3C(=O)CCCCC3
InChI=1S/C22H33N5O2S/c1-6-26-20(13-25-11-9-7-8-10-21(25)29)23-24-22(26)30-14-19(28)18-12-16(4)27(15(2)3)17(18)5/h12,15H,6-11,13-14H2,1-5H3
ONLIDTJUKFZCER-UHFFFAOYSA-N
CSID:6038415, http://www.chemspider.com/Chemical-Structure.6038415.html (accessed 15:21, Jul 6, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.62 (Adapted Stein & Brown method) Melting Pt (deg C): 249.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-013 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 0.4243 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.296E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -15.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8684 Biowin2 (Non-Linear Model) : 0.5677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0190 (months ) Biowin4 (Primary Survey Model) : 3.2712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1440 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9226 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): 3.53E-008 Pa (2.65E-010 mm Hg) Log Koa (Koawin est ): 19.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 84.9 Octanol/air (Koa) model: 1.08E+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 = 189.2985 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.606E+005 Log Koc: 5.935 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 = 1.761 (BCF = 57.71) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.08E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.126E+014 hours (4.693E+012 days) Half-Life from Model Lake : 1.229E+015 hours (5.119E+013 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 2.76e-007 1.36 1000 Water 8.08 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.87 1.3e+004 0 Persistence Time: 3.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight