Try beta.chemspider
- Double-bond stereo
2-Chloro-3-{[(2E)-3-phenyl-2-propen-1-yl]oxy}-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
c1ccc(cc1)/C=C/COc2cc3c(cc2Cl)c4c(c(=O)o3)CCCC4
InChI=1S/C22H19ClO3/c23-19-13-18-16-10-4-5-11-17(16)22(24)26-20(18)14-21(19)25-12-6-9-15-7-2-1-3-8-15/h1-3,6-9,13-14H,4-5,10-12H2/b9-6+
ALJFZIWPBMMLFU-RMKNXTFCSA-N
CSID:1285275, http://www.chemspider.com/Chemical-Structure.1285275.html (accessed 23:05, Jun 15, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.24 (Adapted Stein & Brown method) Melting Pt (deg C): 206.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-010 (Modified Grain method) Subcooled liquid VP: 2.41E-008 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): 0.01902 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.284E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -5.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8247 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3641 Biowin6 (MITI Non-Linear Model): 0.0961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2673 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): 3.21E-006 Pa (2.41E-008 mm Hg) Log Koa (Koawin est ): 12.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.934 Octanol/air (Koa) model: 0.384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.1421 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 192.7421 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1071.524902 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1078.349976 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.026 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.026 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.81E+005 Log Koc: 5.258 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 = 4.178 (BCF = 1.508e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 3.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.279E+004 hours (1366 days) Half-Life from Model Lake : 3.579E+005 hours (1.491E+004 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.000443 0.0252 1000 Water 2.99 900 1000 Soil 31.7 1.8e+003 1000 Sediment 65.3 8.1e+003 0 Persistence Time: 2.73e+003 hr
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