Try beta.chemspider
- Double-bond stereo
2-{4-[(E)-2-(2,4-Dinitrophenyl)vinyl]phenyl}-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)/C=C/c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C20H21BN2O6/c1-19(2)20(3,4)29-21(28-19)16-10-6-14(7-11-16)5-8-15-9-12-17(22(24)25)13-18(15)23(26)27/h5-13H,1-4H3/b8-5+
GBKDGRCWWMHHOG-VMPITWQZSA-N
CSID:17628532, http://www.chemspider.com/Chemical-Structure.17628532.html (accessed 10:49, Jun 29, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.72 (Adapted Stein & Brown method) Melting Pt (deg C): 210.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-010 (Modified Grain method) Subcooled liquid VP: 3.73E-008 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): 0.2437 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.642E-010 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) : -0.4190 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5602 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6350 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3939 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): 4.97E-006 Pa (3.73E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.603 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.1658 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 67.7658 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.133 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.448E+006 Log Koc: 6.538 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 = 2.666 (BCF = 462.9) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 8.64E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.348E+006 hours (5.619E+004 days) Half-Life from Model Lake : 1.471E+007 hours (6.129E+005 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.0103 1.44 1000 Water 5.33 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 5.9 3.89e+004 0 Persistence Time: 5.39e+003 hr
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