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- Double-bond stereo
(2E)-2-(2-Furylmethylene)butanal
CC/C(=C\c1ccco1)/C=O
InChI=1S/C9H10O2/c1-2-8(7-10)6-9-4-3-5-11-9/h3-7H,2H2,1H3/b8-6+
UCPFCQBLYDXPTR-SOFGYWHQSA-N
CSID:4940518, http://www.chemspider.com/Chemical-Structure.4940518.html (accessed 01:56, Apr 27, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.51 (Adapted Stein & Brown method) Melting Pt (deg C): 7.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0937 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 951.1 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5805.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.947E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -3.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9607 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8896 (weeks ) Biowin4 (Primary Survey Model) : 3.8277 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7574 Biowin6 (MITI Non-Linear Model): 0.8547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5453 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11.7 Pa (0.0879 mm Hg) Log Koa (Koawin est ): 6.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E-007 Octanol/air (Koa) model: 3.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.25E-006 Mackay model : 2.05E-005 Octanol/air (Koa) model: 2.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6016 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec Half-Life = 0.525 Days (at 7E11 mol/cm3) Half-Life = 12.593 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.6 Log Koc: 2.275 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 = 1.014 (BCF = 10.33) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 216.7 hours (9.03 days) Half-Life from Model Lake : 2467 hours (102.8 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.274 2.42 1000 Water 29.5 360 1000 Soil 70.1 720 1000 Sediment 0.138 3.24e+003 0 Persistence Time: 425 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.51 (Adapted Stein & Brown method) Melting Pt (deg C): 7.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0937 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 951.1 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5805.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.947E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -3.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9607 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8896 (weeks ) Biowin4 (Primary Survey Model) : 3.8277 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7574 Biowin6 (MITI Non-Linear Model): 0.8547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5453 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11.7 Pa (0.0879 mm Hg) Log Koa (Koawin est ): 6.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E-007 Octanol/air (Koa) model: 3.06E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.25E-006 Mackay model : 2.05E-005 Octanol/air (Koa) model: 2.45E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.6016 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec Half-Life = 0.525 Days (at 7E11 mol/cm3) Half-Life = 12.593 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.49E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.6 Log Koc: 2.275 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 = 1.014 (BCF = 10.33) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 216.7 hours (9.03 days) Half-Life from Model Lake : 2467 hours (102.8 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.274 2.42 1000 Water 29.5 360 1000 Soil 70.1 720 1000 Sediment 0.138 3.24e+003 0 Persistence Time: 425 hr
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