Try beta.chemspider
- Double-bond stereo
(1E,3Z,5E,7E,9E,11Z,13E,15E,17E,19Z,21E)-1,3,5,7,9,11,13,15,17,19,21-Cyclodocosaundecaene
c1/cc/cc\cc\cc\cc\cc/cc/cc/cc\cc/c1
InChI=1S/C22H22/c1-2-4-6-8-10-12-14-16-18-20-22-21-19-17-15-13-11-9-7-5-3-1/h1-22H/b2-1-,3-1+,4-2+,5-3+,6-4+,7-5-,8-6-,9-7+,10-8+,11-9+,12-10+,13-11+,14-12+,15-13+,16-14+,17-15-,18-16-,19-17+,20-18+,21-19+,22-20+,22-21-
CTOZWVUMNSNKER-YLPNXPAXSA-N
CSID:10340789, http://www.chemspider.com/Chemical-Structure.10340789.html (accessed 11:44, Apr 23, 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) = 8.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.93 (Adapted Stein & Brown method) Melting Pt (deg C): 43.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-005 (Modified Grain method) Subcooled liquid VP: 1.98E-005 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): 0.0001691 log Kow used: 8.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.18E-001 atm-m3/mole Group Method: 2.68E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.009E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.67 (KowWin est) Log Kaw used: 1.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6112 Biowin2 (Non-Linear Model) : 0.2576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5662 (weeks-months) Biowin4 (Primary Survey Model) : 3.4345 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7814 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.3437 BioHC Half-Life (days) : 2.2066 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00264 Pa (1.98E-005 mm Hg) Log Koa (Koawin est ): 7.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 8.83E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0394 Mackay model : 0.0833 Octanol/air (Koa) model: 0.000706 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 451.1290 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.071 Min Ozone Reaction: OVERALL Ozone Rate Constant = 3.415000 E-17 cm3/molecule-sec Half-Life = 0.336 Days (at 7E11 mol/cm3) Half-Life = 8.054 Hrs Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.967E+006 Log Koc: 6.472 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 = 2.525 (BCF = 334.6) log Kow used: 8.67 (estimated) Volatilization from Water: Henry LC: 2.68E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 371.5 hours (15.48 days) Half-Life from Model Lake : 4194 hours (174.8 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 0.00818 0.531 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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