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- Double-bond stereo
(2E)-2-Benzylidene-5-[bis(methylsulfanyl)methylene]cyclopentanone
CSC(=C1CC/C(=C\c2ccccc2)/C1=O)SC
InChI=1S/C15H16OS2/c1-17-15(18-2)13-9-8-12(14(13)16)10-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b12-10+
XNHRKIXGOXPFHC-ZRDIBKRKSA-N
CSID:1844084, http://www.chemspider.com/Chemical-Structure.1844084.html (accessed 19:45, Jun 13, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.58 (Adapted Stein & Brown method) Melting Pt (deg C): 135.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.28E-007 (Modified Grain method) Subcooled liquid VP: 9.52E-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): 4.951 log Kow used: 4.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.348E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -7.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7509 Biowin2 (Non-Linear Model) : 0.6058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5879 (weeks-months) Biowin4 (Primary Survey Model) : 3.4316 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0951 Biowin6 (MITI Non-Linear Model): 0.0299 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2875 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): 0.00127 Pa (9.52E-006 mm Hg) Log Koa (Koawin est ): 11.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00236 Octanol/air (Koa) model: 0.0951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0787 Mackay model : 0.159 Octanol/air (Koa) model: 0.884 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7402 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.077E+004 Log Koc: 4.032 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 = 2.483 (BCF = 304.3) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 8.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+006 hours (4.755E+004 days) Half-Life from Model Lake : 1.245E+007 hours (5.187E+005 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00591 1.19 1000 Water 11.5 900 1000 Soil 84.9 1.8e+003 1000 Sediment 3.66 8.1e+003 0 Persistence Time: 1.76e+003 hr
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