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- Double-bond stereo
(3E)-3-[(5-Bromo-2-furyl)methylene]-5-isobutyl-2(3H)-furanone
CC(C)CC1=C/C(=C\c2ccc(o2)Br)/C(=O)O1
InChI=1S/C13H13BrO3/c1-8(2)5-11-7-9(13(15)17-11)6-10-3-4-12(14)16-10/h3-4,6-8H,5H2,1-2H3/b9-6+
OPNNSKRDGKQQRA-RMKNXTFCSA-N
CSID:1467014, http://www.chemspider.com/Chemical-Structure.1467014.html (accessed 20:55, Jul 5, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.94 (Adapted Stein & Brown method) Melting Pt (deg C): 124.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-006 (Modified Grain method) Subcooled liquid VP: 3.74E-005 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): 8.389 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.794E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -3.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.815 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6699 Biowin2 (Non-Linear Model) : 0.7669 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5467 (weeks-months) Biowin4 (Primary Survey Model) : 3.4945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3670 Biowin6 (MITI Non-Linear Model): 0.1918 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3710 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): 0.00499 Pa (3.74E-005 mm Hg) Log Koa (Koawin est ): 6.815 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000602 Octanol/air (Koa) model: 1.6E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0213 Mackay model : 0.0459 Octanol/air (Koa) model: 0.000128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.8389 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.080 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0336 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3895 Log Koc: 3.590 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 = 2.169 (BCF = 147.6) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.01E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 51.97 hours (2.165 days) Half-Life from Model Lake : 711.5 hours (29.65 days) Removal In Wastewater Treatment: Total removal: 20.21 percent Total biodegradation: 0.23 percent Total sludge adsorption: 19.08 percent Total to Air: 0.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0183 0.362 1000 Water 16.4 900 1000 Soil 81.5 1.8e+003 1000 Sediment 2.05 8.1e+003 0 Persistence Time: 1.04e+003 hr
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