Try beta.chemspider
- Double-bond stereo
(4-{(1E,3E,5E)-6-[4-(Dimethylamino)phenyl]-1,3,5-hexatrien-1-yl}phenyl)boronic acid
OB(O)c1ccc(cc1)\C=C\C=C\C=C\c2ccc(N(C)C)cc2
InChI=1S/C20H22BNO2/c1-22(2)20-15-11-18(12-16-20)8-6-4-3-5-7-17-9-13-19(14-10-17)21(23)24/h3-16,23-24H,1-2H3/b4-3+,7-5+,8-6+
UNURXUVOWMZKAB-OKWWDJPNSA-N
CSID:8556691, http://www.chemspider.com/Chemical-Structure.8556691.html (accessed 15:55, 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) = 5.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.33 (Adapted Stein & Brown method) Melting Pt (deg C): 218.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-013 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.08067 log Kow used: 5.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 357.92 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]: 1.093E-012 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) : 0.3903 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2389 (months ) Biowin4 (Primary Survey Model) : 3.0992 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2187 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6025 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): 3.25E-009 Pa (2.44E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 922 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 = 371.4496 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 377.9096 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.733 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.378 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.770000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.820000 E-17 cm3/molecule-sec [Trans-] Half-Life = 153.225 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 139.614 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.545E+005 Log Koc: 5.744 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 = 3.871 (BCF = 7428) log Kow used: 5.94 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.567E+008 hours (3.986E+007 days) Half-Life from Model Lake : 1.044E+010 hours (4.349E+008 days) Removal In Wastewater Treatment: Total removal: 91.88 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.11 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 0.00659 0.544 1000 Water 3.2 1.44e+003 1000 Soil 38.9 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 3.73e+003 hr
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