Try beta.chemspider
2-{[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone
c1cc(oc1)c2nnc(n2C3CCCCC3)SCC(=O)N4CCN(CC4)c5ncccn5
InChI=1S/C22H27N7O2S/c30-19(27-11-13-28(14-12-27)21-23-9-5-10-24-21)16-32-22-26-25-20(18-8-4-15-31-18)29(22)17-6-2-1-3-7-17/h4-5,8-10,15,17H,1-3,6-7,11-14,16H2
BYCBIYCLPVKAJF-UHFFFAOYSA-N
CSID:11009247, http://www.chemspider.com/Chemical-Structure.11009247.html (accessed 02:32, Jul 8, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.60 (Adapted Stein & Brown method) Melting Pt (deg C): 266.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.44E-014 (Modified Grain method) Subcooled liquid VP: 2.88E-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): 1.356 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 465.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.834E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -14.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5365 Biowin2 (Non-Linear Model) : 0.0491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8878 (months ) Biowin4 (Primary Survey Model) : 3.1108 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3067 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3939 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): 3.84E-009 Pa (2.88E-011 mm Hg) Log Koa (Koawin est ): 17.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 781 Octanol/air (Koa) model: 1.6E+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 = 148.9981 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 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 : 9.346E+005 Log Koc: 5.971 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 = 2.021 (BCF = 105.1) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.818E+012 hours (4.091E+011 days) Half-Life from Model Lake : 1.071E+014 hours (4.463E+012 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 3.48e-005 1.72 1000 Water 9.15 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.85 1.3e+004 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight