Try beta.chemspider
1,1'-(4-Chloro-1-butene-1,1-diyl)dibenzene
c1ccc(cc1)C(=CCCCl)c2ccccc2
InChI=1S/C16H15Cl/c17-13-7-12-16(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-12H,7,13H2
XGOZGDXXUIRGTQ-UHFFFAOYSA-N
CSID:72114, http://www.chemspider.com/Chemical-Structure.72114.html (accessed 03:26, Apr 24, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.55 (Adapted Stein & Brown method) Melting Pt (deg C): 75.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-005 (Modified Grain method) Subcooled liquid VP: 0.000143 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): 1.354 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4794 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -2.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7768 Biowin2 (Non-Linear Model) : 0.7870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5336 (weeks-months) Biowin4 (Primary Survey Model) : 3.4067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1782 Biowin6 (MITI Non-Linear Model): 0.0460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2819 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): 0.0191 Pa (0.000143 mm Hg) Log Koa (Koawin est ): 7.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000157 Octanol/air (Koa) model: 6.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00565 Mackay model : 0.0124 Octanol/air (Koa) model: 0.000542 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3391 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.253E+005 Log Koc: 5.098 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 = 3.161 (BCF = 1449) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 9.07E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.65 hours Half-Life from Model Lake : 257.7 hours (10.74 days) Removal In Wastewater Treatment: Total removal: 78.34 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.87 percent Total to Air: 0.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00734 0.158 1000 Water 9.8 900 1000 Soil 67.3 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 1.28e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight