- Double-bond stereo
3'-[(E)-2-Phenylvinyl]-1,1'-biazulene-3-carbaldehyde
O=Cc1cc(c2cccccc12)c4cc(c3c4ccccc3)\C=C\c5ccccc5
InChI=1S/C29H20O/c30-20-23-19-29(27-15-9-3-7-13-25(23)27)28-18-22(17-16-21-10-4-1-5-11-21)24-12-6-2-8-14-26(24)28/h1-20H/b17-16+
QQONTCPSKVSJDC-WUKNDPDISA-N
CSID:9432644, http://www.chemspider.com/Chemical-Structure.9432644.html (accessed 20:42, Apr 19, 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) = 8.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.49 (Adapted Stein & Brown method) Melting Pt (deg C): 223.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-011 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 0.0004426 log Kow used: 8.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00050103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.944E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.12 (KowWin est) Log Kaw used: -4.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9772 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3938 (weeks-months) Biowin4 (Primary Survey Model) : 3.4946 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1074 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3296 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): 9.27E-007 Pa (6.95E-009 mm Hg) Log Koa (Koawin est ): 12.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24 Octanol/air (Koa) model: 0.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 444.2830 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 450.7430 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 17.334 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 17.085 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.683000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.733000 E-17 cm3/molecule-sec [Trans-] Half-Life = 448.069 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 348.666 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.08E+007 Log Koc: 7.318 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 = 3.273 (BCF = 1877) log Kow used: 8.12 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1106 hours (46.08 days) Half-Life from Model Lake : 1.223E+004 hours (509.5 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00804 0.536 1000 Water 1.91 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.7 8.1e+003 0 Persistence Time: 3.11e+003 hr
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