Try beta.chemspider
(4-{5-[4-(Dimethylamino)phenyl]-1,3-oxazol-2-yl}phenyl)boronic acid
B(C1=CC=C(C=C1)C2=NC=C(O2)C3=CC=C(C=C3)N(C)C)(O)O
InChI=1S/C17H17BN2O3/c1-20(2)15-9-5-12(6-10-15)16-11-19-17(23-16)13-3-7-14(8-4-13)18(21)22/h3-11,21-22H,1-2H3
VONPEMBRCXBCNJ-UHFFFAOYSA-N
CSID:8510862, http://www.chemspider.com/Chemical-Structure.8510862.html (accessed 18:52, Jul 6, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.59 (Adapted Stein & Brown method) Melting Pt (deg C): 226.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-014 (Modified Grain method) Subcooled liquid VP: 6.84E-012 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): 8.908 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15980 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.153E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3956 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2634 (weeks-months) Biowin4 (Primary Survey Model) : 3.1152 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2146 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2568 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): 9.12E-010 Pa (6.84E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.8096 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs 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 : 2.945E+005 Log Koc: 5.469 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 = 2.088 (BCF = 122.3) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 2.15E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.774E+011 hours (1.989E+010 days) Half-Life from Model Lake : 5.208E+012 hours (2.17E+011 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0029 1.27 1000 Water 11.8 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.78e+003 hr
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