Try beta.chemspider
2,2'-Diethynylbiphenyl
C#Cc1ccccc1c2ccccc2C#C
InChI=1S/C16H10/c1-3-13-9-5-7-11-15(13)16-12-8-6-10-14(16)4-2/h1-2,5-12H
PKTBMUQIQHZEIM-UHFFFAOYSA-N
CSID:123813, http://www.chemspider.com/Chemical-Structure.123813.html (accessed 23:09, Apr 25, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.12 (Adapted Stein & Brown method) Melting Pt (deg C): 105.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000239 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): 9.232 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37729 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.124E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -3.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6513 Biowin2 (Non-Linear Model) : 0.5341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7522 (weeks ) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1762 Biowin6 (MITI Non-Linear Model): 0.0869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4075 BioHC Half-Life (days) : 25.5547 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0319 Pa (0.000239 mm Hg) Log Koa (Koawin est ): 7.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-005 Octanol/air (Koa) model: 5.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00339 Mackay model : 0.00748 Octanol/air (Koa) model: 0.000468 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5440 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.316 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.072000 E-17 cm3/molecule-sec Half-Life = 15.917 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.379E+004 Log Koc: 4.805 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 = 2.604 (BCF = 401.6) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 2E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 43.08 hours (1.795 days) Half-Life from Model Lake : 589.3 hours (24.55 days) Removal In Wastewater Treatment: Total removal: 45.16 percent Total biodegradation: 0.43 percent Total sludge adsorption: 44.14 percent Total to Air: 0.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 14.1 1000 Water 21.9 360 1000 Soil 71.6 720 1000 Sediment 5.27 3.24e+003 0 Persistence Time: 485 hr
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