Try beta.chemspider
3-(4-Bromophenyl)-N-(3,3-diphenylpropyl)acrylamide
c1ccc(cc1)C(CCNC(=O)C=Cc2ccc(cc2)Br)c3ccccc3
InChI=1S/C24H22BrNO/c25-22-14-11-19(12-15-22)13-16-24(27)26-18-17-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16,23H,17-18H2,(H,26,27)
XRYLEGBXCOUAJB-UHFFFAOYSA-N
CSID:2674973, http://www.chemspider.com/Chemical-Structure.2674973.html (accessed 00:49, May 10, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.94 (Adapted Stein & Brown method) Melting Pt (deg C): 234.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.96E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-009 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): 0.01767 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.805E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -9.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9581 Biowin2 (Non-Linear Model) : 0.9028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0492 (months ) Biowin4 (Primary Survey Model) : 3.2344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0285 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8079 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 15.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 2.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1553 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.8153 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.907 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.742 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.217E+006 Log Koc: 6.717 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 = 3.909 (BCF = 8117) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 2.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.53E+008 hours (1.887E+007 days) Half-Life from Model Lake : 4.942E+009 hours (2.059E+008 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00518 4.76 1000 Water 2.48 1.44e+003 1000 Soil 49.3 2.88e+003 1000 Sediment 48.2 1.3e+004 0 Persistence Time: 5.03e+003 hr
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