Try beta.chemspider
- Double-bond stereo
(2E)-1-(4-Biphenylyl)-3-(9-ethyl-9H-carbazol-3-yl)-2-propen-1-one
CCn1c2ccccc2c3c1ccc(c3)/C=C/C(=O)c4ccc(cc4)c5ccccc5
InChI=1S/C29H23NO/c1-2-30-27-11-7-6-10-25(27)26-20-21(12-18-28(26)30)13-19-29(31)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20H,2H2,1H3/b19-13+
ZNNNNYHEOJOGGW-CPNJWEJPSA-N
CSID:4766353, http://www.chemspider.com/Chemical-Structure.4766353.html (accessed 14:30, Jul 16, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.14 (Adapted Stein & Brown method) Melting Pt (deg C): 244.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-012 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 5.51e-005 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018671 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 : 3.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.994E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -8.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4861 Biowin2 (Non-Linear Model) : 0.0274 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0566 (months ) Biowin4 (Primary Survey Model) : 2.9631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2558 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1400 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): 6.61E-008 Pa (4.96E-010 mm Hg) Log Koa (Koawin est ): 16.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.4 Octanol/air (Koa) model: 1.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.5935 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 231.2535 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.561 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.555 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 : 3.79E+006 Log Koc: 6.579 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 = 2.931 (BCF = 853.6) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 3.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.566E+007 hours (1.486E+006 days) Half-Life from Model Lake : 3.89E+008 hours (1.621E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00985 1.08 1000 Water 1.4 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.77e+003 hr
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