Try beta.chemspider
[3-(4-Bromophenyl)-1H-pyrazol-5-yl](2,3-dihydro-1H-indol-1-yl)methanone
c1ccc2c(c1)CCN2C(=O)c3cc(n[nH]3)c4ccc(cc4)Br
InChI=1S/C18H14BrN3O/c19-14-7-5-12(6-8-14)15-11-16(21-20-15)18(23)22-10-9-13-3-1-2-4-17(13)22/h1-8,11H,9-10H2,(H,20,21)
ACVBGFWZJWKRPD-UHFFFAOYSA-N
CSID:3978250, http://www.chemspider.com/Chemical-Structure.3978250.html (accessed 01:49, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.32 (Adapted Stein & Brown method) Melting Pt (deg C): 227.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-011 (Modified Grain method) Subcooled liquid VP: 4.14E-009 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): 0.9741 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -10.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7267 Biowin2 (Non-Linear Model) : 0.3476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1204 (months ) Biowin4 (Primary Survey Model) : 3.2999 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0520 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8325 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): 5.52E-007 Pa (4.14E-009 mm Hg) Log Koa (Koawin est ): 15.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.43 Octanol/air (Koa) model: 492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2702 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.268 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3336 Log Koc: 3.523 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 = 2.630 (BCF = 426.1) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.406E+009 hours (1.836E+008 days) Half-Life from Model Lake : 4.806E+010 hours (2.003E+009 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.000372 6.54 1000 Water 8.04 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.01e+003 hr
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