Try beta.chemspider
- Double-bond stereo
(2E)-3-Phenyl-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)-2-propen-1-one
c1ccc(cc1)/C=C/C(=O)c2ccc3c(c2)OCCCCO3
InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+
ODJXPHWGRAPWOE-CSKARUKUSA-N
CSID:4493941, http://www.chemspider.com/Chemical-Structure.4493941.html (accessed 11:46, May 4, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.11 (Adapted Stein & Brown method) Melting Pt (deg C): 151.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-007 (Modified Grain method) Subcooled liquid VP: 3.36E-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): 1.311 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6411 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 : 6.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.111E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -7.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0062 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4320 (weeks-months) Biowin4 (Primary Survey Model) : 3.5600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5017 Biowin6 (MITI Non-Linear Model): 0.3708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3721 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): 0.000448 Pa (3.36E-006 mm Hg) Log Koa (Koawin est ): 12.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0067 Octanol/air (Koa) model: 0.467 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.195 Mackay model : 0.349 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5872 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 63.2472 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.029 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): 0.272 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7017 Log Koc: 3.846 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 = 2.071 (BCF = 117.7) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 6.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+006 hours (6.643E+004 days) Half-Life from Model Lake : 1.739E+007 hours (7.247E+005 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.00516 3.65 1000 Water 9.61 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 2.01e+003 hr
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