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- Double-bond stereo
(5Z)-5-Benzylidene-2-oxo-4-phenyl-2,5-dihydro-3-furancarbonitrile
c1ccc(cc1)/C=C\2/C(=C(C(=O)O2)C#N)c3ccccc3
InChI=1S/C18H11NO2/c19-12-15-17(14-9-5-2-6-10-14)16(21-18(15)20)11-13-7-3-1-4-8-13/h1-11H/b16-11-
PEODVUVNVGIRIB-WJDWOHSUSA-N
CSID:4748283, http://www.chemspider.com/Chemical-Structure.4748283.html (accessed 17:35, May 16, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.29 (Adapted Stein & Brown method) Melting Pt (deg C): 177.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.64E-009 (Modified Grain method) Subcooled liquid VP: 2.17E-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): 10.11 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.006E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -7.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3548 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6971 (weeks-months) Biowin4 (Primary Survey Model) : 3.6270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4029 Biowin6 (MITI Non-Linear Model): 0.1894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4165 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): 2.89E-005 Pa (2.17E-007 mm Hg) Log Koa (Koawin est ): 10.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 0.0132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.789 Mackay model : 0.892 Octanol/air (Koa) model: 0.513 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6263 E-12 cm3/molecule-sec Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.540 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.832000 E-17 cm3/molecule-sec Half-Life = 0.197 Days (at 7E11 mol/cm3) Half-Life = 4.716 Hrs Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.161E+004 Log Koc: 4.065 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 = 1.981 (BCF = 95.7) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.014E+005 hours (2.922E+004 days) Half-Life from Model Lake : 7.651E+006 hours (3.188E+005 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0408 3.47 1000 Water 13.4 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.927 8.1e+003 0 Persistence Time: 1.53e+003 hr
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