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- Double-bond stereo
(2Z,4Z,6Z,8Z)-9-[3-(3H-Diaziren-3-yl)phenyl]-3,7-dimethyl-2,4,6,8-nonatetraenal
C/C(=C/C=O)/C=C\C=C(\C)/C=C\c1cccc(c1)C2N=N2
InChI=1S/C18H18N2O/c1-14(5-3-6-15(2)11-12-21)9-10-16-7-4-8-17(13-16)18-19-20-18/h3-13,18H,1-2H3/b6-3-,10-9-,14-5-,15-11-
RHFWXGWGGQTUSQ-ZEUUTDFKSA-N
CSID:4944042, http://www.chemspider.com/Chemical-Structure.4944042.html (accessed 07:12, Apr 26, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.68 (Adapted Stein & Brown method) Melting Pt (deg C): 145.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-007 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 0.05226 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0562 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -3.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6578 Biowin2 (Non-Linear Model) : 0.1210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3060 (weeks-months) Biowin4 (Primary Survey Model) : 3.5900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3106 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0097 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): 0.000853 Pa (6.4E-006 mm Hg) Log Koa (Koawin est ): 9.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00352 Octanol/air (Koa) model: 0.00176 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 0.124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.9479 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.022400 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.776 Min Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6482 Log Koc: 3.812 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 = 3.866 (BCF = 7343) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 2.9E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 338.5 hours (14.11 days) Half-Life from Model Lake : 3833 hours (159.7 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 0.00625 0.307 1000 Water 4.42 900 1000 Soil 36.7 1.8e+003 1000 Sediment 58.9 8.1e+003 0 Persistence Time: 2.36e+003 hr
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