Try beta.chemspider
- Double-bond stereo
2-[(Z)-(Benzoylhydrazono)methyl]phenyl (2E)-3-(4-bromophenyl)acrylate
c1ccc(cc1)C(=O)N/N=C\c2ccccc2OC(=O)/C=C/c3ccc(cc3)Br
InChI=1S/C23H17BrN2O3/c24-20-13-10-17(11-14-20)12-15-22(27)29-21-9-5-4-8-19(21)16-25-26-23(28)18-6-2-1-3-7-18/h1-16H,(H,26,28)/b15-12+,25-16-
MFMSTVVYTGVORI-YQQIJQLDSA-N
CSID:4737453, http://www.chemspider.com/Chemical-Structure.4737453.html (accessed 13:10, Apr 25, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.30 (Adapted Stein & Brown method) Melting Pt (deg C): 252.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.53E-013 (Modified Grain method) Subcooled liquid VP: 1.68E-010 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): 0.04926 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.637E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -11.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7256 Biowin2 (Non-Linear Model) : 0.6962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2325 (months ) Biowin4 (Primary Survey Model) : 3.2798 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0046 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1284 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): 2.24E-008 Pa (1.68E-010 mm Hg) Log Koa (Koawin est ): 16.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 134 Octanol/air (Koa) model: 1.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.5093 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.1693 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.830 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.549 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (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 : 4.161E+005 Log Koc: 5.619 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.224E-001 L/mol-sec Kb Half-Life at pH 8: 65.521 days Kb Half-Life at pH 7: 1.794 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.344 (BCF = 2208) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 5.41E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+010 hours (9.558E+008 days) Half-Life from Model Lake : 2.503E+011 hours (1.043E+010 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0017 5.93 1000 Water 5.15 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 26.8 1.3e+004 0 Persistence Time: 3.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight