Try beta.chemspider
- Double-bond stereo
(2E)-1-[4-(Difluoromethoxy)phenyl]-3-(2-nitrophenyl)-2-propen-1-one
c1ccc(c(c1)/C=C/C(=O)c2ccc(cc2)OC(F)F)[N+](=O)[O-]
InChI=1S/C16H11F2NO4/c17-16(18)23-13-8-5-12(6-9-13)15(20)10-7-11-3-1-2-4-14(11)19(21)22/h1-10,16H/b10-7+
OXVABUMATQZIGH-JXMROGBWSA-N
CSID:4759004, http://www.chemspider.com/Chemical-Structure.4759004.html (accessed 07:03, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.31 (Adapted Stein & Brown method) Melting Pt (deg C): 153.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-006 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): 1.751 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.886E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -8.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.968 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4293 Biowin2 (Non-Linear Model) : 0.0964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2434 (months ) Biowin4 (Primary Survey Model) : 3.3336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0501 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6682 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 11.968 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 0.228 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.6766 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 42.3366 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.032 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): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8579 Log Koc: 3.933 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 = 1.474 (BCF = 29.77) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.889E+006 hours (2.037E+005 days) Half-Life from Model Lake : 5.333E+007 hours (2.222E+006 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00116 5.19 1000 Water 8.65 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.08 1.3e+004 0 Persistence Time: 2.89e+003 hr
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