- Double-bond stereo
(2E,5E)-2,5-Bis(2-thienylmethylene)cyclopentanone
c1csc(c1)/C=C\2/C(=O)/C(=C/c3sccc3)/CC2
InChI=1S/C15H12OS2/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h1-4,7-10H,5-6H2/b11-9+,12-10+
KPFZCKDPBMGECB-WGDLNXRISA-N
CSID:1730007, http://www.chemspider.com/Chemical-Structure.1730007.html (accessed 12:34, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.62 (Adapted Stein & Brown method) Melting Pt (deg C): 159.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-007 (Modified Grain method) Subcooled liquid VP: 5.74E-006 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): 1.915 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.83E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.473E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -6.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6247 Biowin2 (Non-Linear Model) : 0.2121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5748 (weeks-months) Biowin4 (Primary Survey Model) : 3.4325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1207 Biowin6 (MITI Non-Linear Model): 0.0372 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5155 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): 0.000765 Pa (5.74E-006 mm Hg) Log Koa (Koawin est ): 11.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00392 Octanol/air (Koa) model: 0.0296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.239 Octanol/air (Koa) model: 0.703 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.2199 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.600 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.007 Hrs Fraction sorbed to airborne particulates (phi): 0.181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.172E+004 Log Koc: 4.069 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 = 2.876 (BCF = 751.4) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 8.83E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+005 hours (4560 days) Half-Life from Model Lake : 1.194E+006 hours (4.975E+004 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0206 0.766 1000 Water 13 900 1000 Soil 73.6 1.8e+003 1000 Sediment 13.4 8.1e+003 0 Persistence Time: 1.4e+003 hr
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