Try beta.chemspider
- Double-bond stereo
1,1'-[(1E,3E,5E)-1,3,5-Hexatriene-1,6-diyl]bis(2-methylbenzene)
Cc1c(cccc1)/C=C/C=C/C=C/c2c(cccc2)C
InChI=1S/C20H20/c1-17-11-7-9-15-19(17)13-5-3-4-6-14-20-16-10-8-12-18(20)2/h3-16H,1-2H3/b4-3+,13-5+,14-6+
QXHUVSSVWUFDQV-REYFNOPDSA-N
CSID:4875693, http://www.chemspider.com/Chemical-Structure.4875693.html (accessed 06:26, May 22, 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) = 7.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.19 (Adapted Stein & Brown method) Melting Pt (deg C): 104.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-006 (Modified Grain method) Subcooled liquid VP: 3.49E-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): 0.01611 log Kow used: 7.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0097263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-004 atm-m3/mole Group Method: 1.07E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.233E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.15 (KowWin est) Log Kaw used: -2.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7329 Biowin2 (Non-Linear Model) : 0.6143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4741 (weeks-months) Biowin4 (Primary Survey Model) : 3.3350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1233 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1120 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6917 BioHC Half-Life (days) : 4.9173 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00465 Pa (3.49E-005 mm Hg) Log Koa (Koawin est ): 9.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000645 Octanol/air (Koa) model: 0.000353 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0228 Mackay model : 0.049 Octanol/air (Koa) model: 0.0275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.4833 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.9433 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.694 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.770000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.820000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.554 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.327 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.588E+005 Log Koc: 5.819 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 = 4.600 (BCF = 3.982e+004) log Kow used: 7.15 (estimated) Volatilization from Water: Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 89.94 hours (3.748 days) Half-Life from Model Lake : 1116 hours (46.52 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0144 0.92 1000 Water 2.08 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.3 8.1e+003 0 Persistence Time: 3.03e+003 hr
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