Try beta.chemspider
- Double-bond stereo
(2E)-N-[8,8-Bis(4-fluorophenyl)octyl]-3-(3-pyridinyl)acrylamide
Fc1ccc(cc1)C(c2ccc(F)cc2)CCCCCCCNC(=O)\C=C\c3cccnc3
InChI=1S/C28H30F2N2O/c29-25-14-10-23(11-15-25)27(24-12-16-26(30)17-13-24)8-4-2-1-3-5-20-32-28(33)18-9-22-7-6-19-31-21-22/h6-7,9-19,21,27H,1-5,8,20H2,(H,32,33)/b18-9+
SDJUNKBOSALRFM-GIJQJNRQSA-N
CSID:8023915, http://www.chemspider.com/Chemical-Structure.8023915.html (accessed 11:10, Apr 24, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.35 (Adapted Stein & Brown method) Melting Pt (deg C): 247.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 0.002546 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.851E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -11.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9757 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0508 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0473 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2824 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): 4.31E-008 Pa (3.23E-010 mm Hg) Log Koa (Koawin est ): 18.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.7 Octanol/air (Koa) model: 7.05E+005 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 = 47.0408 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 49.7008 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.582 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 : 1.804E+008 Log Koc: 8.256 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 = 3.008 (BCF = 1019) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 4.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+010 hours (1.054E+009 days) Half-Life from Model Lake : 2.761E+011 hours (1.15E+010 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.000208 4.52 1000 Water 0.713 4.32e+003 1000 Soil 54.1 8.64e+003 1000 Sediment 45.2 3.89e+004 0 Persistence Time: 1.45e+004 hr
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