Try beta.chemspider
(4-Bromophenyl)[3-(4-bromophenyl)-5-(2-furyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
c1cc(oc1)C2CC(=NN2C(=O)c3ccc(cc3)Br)c4ccc(cc4)Br
InChI=1S/C20H14Br2N2O2/c21-15-7-3-13(4-8-15)17-12-18(19-2-1-11-26-19)24(23-17)20(25)14-5-9-16(22)10-6-14/h1-11,18H,12H2
PVYKKSXDBRIQHE-UHFFFAOYSA-N
CSID:2826032, http://www.chemspider.com/Chemical-Structure.2826032.html (accessed 10:28, Jul 12, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.79 (Adapted Stein & Brown method) Melting Pt (deg C): 222.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-011 (Modified Grain method) Subcooled liquid VP: 8.14E-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): 0.001563 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -9.493 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3011 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8794 (months ) Biowin4 (Primary Survey Model) : 2.8566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2645 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3006 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): 1.09E-006 Pa (8.14E-009 mm Hg) Log Koa (Koawin est ): 16.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76 Octanol/air (Koa) model: 5.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8420 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.015E+006 Log Koc: 6.006 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 = 4.553 (BCF = 3.574e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 7.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+008 hours (6.758E+006 days) Half-Life from Model Lake : 1.769E+009 hours (7.373E+007 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.00249 2.12 1000 Water 1.4 1.44e+003 1000 Soil 42.1 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 5.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight