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- Double-bond stereo
[(1E,3E)-1-Iodo-3-(iodomethylene)-1-nonen-2-yl]benzene
I[C@H]=C(C(=[C@H]I)CCCCCC)c1ccccc1
InChI=1S/C16H20I2/c1-2-3-4-6-11-15(12-17)16(13-18)14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+,16-13+
WTFPYZRWINILOM-WSGPNKEYSA-N
CSID:9526722, http://www.chemspider.com/Chemical-Structure.9526722.html (accessed 00:47, Jul 9, 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) = 8.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.50 (Adapted Stein & Brown method) Melting Pt (deg C): 114.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.42E-007 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 0.0001267 log Kow used: 8.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.624E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.16 (KowWin est) Log Kaw used: -1.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7621 Biowin2 (Non-Linear Model) : 0.5081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4894 (weeks-months) Biowin4 (Primary Survey Model) : 3.4492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3737 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1627 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): 0.000549 Pa (4.12E-006 mm Hg) Log Koa (Koawin est ): 9.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00546 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.165 Mackay model : 0.304 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1132 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.238328 E-17 cm3/molecule-sec Half-Life = 0.925 Days (at 7E11 mol/cm3) Half-Life = 22.211 Hrs Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.08E+005 Log Koc: 5.318 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 = 3.222 (BCF = 1666) log Kow used: 8.16 (estimated) Volatilization from Water: Henry LC: 0.000357 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.744 hours Half-Life from Model Lake : 243.7 hours (10.15 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.091 6.81 1000 Water 1.9 900 1000 Soil 28.8 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.13e+003 hr
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