Try beta.chemspider
3-[(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methoxybenzaldehyde
Cc1c(c(n(n1)Cc2cc(ccc2OC)C=O)C)Br
InChI=1S/C14H15BrN2O2/c1-9-14(15)10(2)17(16-9)7-12-6-11(8-18)4-5-13(12)19-3/h4-6,8H,7H2,1-3H3
IDSBMSXHJNHBEO-UHFFFAOYSA-N
CSID:586532, http://www.chemspider.com/Chemical-Structure.586532.html (accessed 01:44, Jul 9, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.96 (Adapted Stein & Brown method) Melting Pt (deg C): 160.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-007 (Modified Grain method) Subcooled liquid VP: 9.85E-006 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): 2.846 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.962E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -7.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0092 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1635 (months ) Biowin4 (Primary Survey Model) : 3.3646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5763 Biowin6 (MITI Non-Linear Model): 0.4094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0199 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): 0.00131 Pa (9.85E-006 mm Hg) Log Koa (Koawin est ): 11.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0762 Mackay model : 0.155 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5410 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.020 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 430.3 Log Koc: 2.634 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 = 2.454 (BCF = 284.6) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 4.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.313E+006 hours (9.639E+004 days) Half-Life from Model Lake : 2.524E+007 hours (1.052E+006 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.00227 4.04 1000 Water 8.46 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.24 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight