Try beta.chemspider
{6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)vinyl]-3-pyridinyl}boronic acid
B(c1ccc(nc1)C(=C)c2cc3c(cc2C)C(CCC3(C)C)(C)C)(O)O
InChI=1S/C22H28BNO2/c1-14-11-18-19(22(5,6)10-9-21(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)23(25)26/h7-8,11-13,25-26H,2,9-10H2,1,3-6H3
ZSNOYHYCLQKHAF-UHFFFAOYSA-N
CSID:17274848, http://www.chemspider.com/Chemical-Structure.17274848.html (accessed 18:59, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.56 (Adapted Stein & Brown method) Melting Pt (deg C): 216.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-013 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 0.003812 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 239.38 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]: 3.508E-011 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) : 0.0588 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7889 (months ) Biowin4 (Primary Survey Model) : 3.0182 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1343 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4096 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): 4.28E-009 Pa (3.21E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 701 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 = 263.2031 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.259 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.032500 E-17 cm3/molecule-sec Half-Life = 0.104 Days (at 7E11 mol/cm3) Half-Life = 2.493 Hrs 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 : 1.262E+006 Log Koc: 6.101 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 = 4.429 (BCF = 2.688e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 3.51E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.119E+007 hours (1.3E+006 days) Half-Life from Model Lake : 3.402E+008 hours (1.418E+007 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.00695 0.701 1000 Water 1.48 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.65e+003 hr
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