Try beta.chemspider
- Double-bond stereo
(3E)-3-[1-(1,2-Dimethyl-1H-indol-3-yl)-2,2,2-trifluoroethylidene]-4-(tricyclo[3.3.1.1~3,7~]dec-2-ylidene)dihydro-2,5-furandione
O=C3OC(=O)/C(C3=C(\c1c(n(c2ccccc12)C)C)C(F)(F)F)=C4\C5CC6CC4CC(C5)C6
InChI=1S/C26H24F3NO3/c1-12-19(17-5-3-4-6-18(17)30(12)2)23(26(27,28)29)22-21(24(31)33-25(22)32)20-15-8-13-7-14(10-15)11-16(20)9-13/h3-6,13-16H,7-11H2,1-2H3/b21-20-,23-22+
YFICTBZFBMIPGZ-CQARIBONSA-N
CSID:9012769, http://www.chemspider.com/Chemical-Structure.9012769.html (accessed 10:30, Jul 6, 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) = 8.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.01 (Adapted Stein & Brown method) Melting Pt (deg C): 219.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 8.155e-005 log Kow used: 8.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.496E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.46 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0650 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6048 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3676 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4392 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 14.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0125 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 410.670013 E-17 cm3/molecule-sec Half-Life = 0.003 Days (at 7E11 mol/cm3) Half-Life = 4.018 Min Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.492E+006 Log Koc: 6.543 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 = 2.806 (BCF = 639.9) log Kow used: 8.46 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.713E+004 hours (3214 days) Half-Life from Model Lake : 8.416E+005 hours (3.507E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000284 0.0628 1000 Water 0.755 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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