Try beta.chemspider
2-{[5-(3-Aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,2,3,4-tetrahydro-9H-carbazol-9-yl)ethanone
Cn1c(nnc1SCC(=O)n2c3ccccc3c4c2CCCC4)c5cccc(c5)N
InChI=1S/C23H23N5OS/c1-27-22(15-7-6-8-16(24)13-15)25-26-23(27)30-14-21(29)28-19-11-4-2-9-17(19)18-10-3-5-12-20(18)28/h2,4,6-9,11,13H,3,5,10,12,14,24H2,1H3
OHAYUYYUKJEIBV-UHFFFAOYSA-N
CSID:1637071, http://www.chemspider.com/Chemical-Structure.1637071.html (accessed 08:48, Apr 28, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.17 (Adapted Stein & Brown method) Melting Pt (deg C): 267.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.33E-014 (Modified Grain method) Subcooled liquid VP: 2.47E-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): 0.2585 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.133E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -14.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.908 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4244 Biowin2 (Non-Linear Model) : 0.0248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9918 (months ) Biowin4 (Primary Survey Model) : 2.9999 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6441 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7424 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 18.908 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 1.99E+006 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 = 397.8315 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.358 Min 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 : 2.666E+006 Log Koc: 6.426 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 = 2.875 (BCF = 749.2) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.063E+012 hours (3.776E+011 days) Half-Life from Model Lake : 9.887E+013 hours (4.12E+012 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 3.79e-005 0.645 1000 Water 7.35 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight