Try beta.chemspider
- Double-bond stereo
4-[(1E)-3-Hydroperoxy-3-methyl-1-buten-1-yl]-9-methoxy-7H-furo[3,2-g]chromen-7-one
CC(C)(/C=C/c1c2ccc(=O)oc2c(c3c1cco3)OC)OO
InChI=1S/C17H16O6/c1-17(2,23-19)8-6-10-11-4-5-13(18)22-15(11)16(20-3)14-12(10)7-9-21-14/h4-9,19H,1-3H3/b8-6+
JUFMJFCBUMNBJS-SOFGYWHQSA-N
CSID:4944937, http://www.chemspider.com/Chemical-Structure.4944937.html (accessed 13:11, Apr 25, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.59 (Adapted Stein & Brown method) Melting Pt (deg C): 197.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-009 (Modified Grain method) Subcooled liquid VP: 1.51E-007 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): 23.58 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.042E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7191 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3701 (weeks-months) Biowin4 (Primary Survey Model) : 3.5440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4201 Biowin6 (MITI Non-Linear Model): 0.1166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1281 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): 2.01E-005 Pa (1.51E-007 mm Hg) Log Koa (Koawin est ): 12.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.149 Octanol/air (Koa) model: 1.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.843 Mackay model : 0.923 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.4738 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 169.0738 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.795 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.759 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 3.150000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.173E+004 Log Koc: 4.502 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 = 1.663 (BCF = 46.02) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 5.25E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+008 hours (8.264E+006 days) Half-Life from Model Lake : 2.164E+009 hours (9.015E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.000346 1.34 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.336 8.1e+003 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight