Try beta.chemspider
1,1'-(1-Buten-3-yne-1,4-diyl)dibenzene
c1ccc(cc1)C=CC#Cc2ccccc2
InChI=1S/C16H12/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H
LHNRWGOBPNCPKQ-UHFFFAOYSA-N
CSID:122920, http://www.chemspider.com/Chemical-Structure.122920.html (accessed 17:39, Apr 27, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.14 (Adapted Stein & Brown method) Melting Pt (deg C): 102.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000433 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): 3.37 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.66961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.093E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -2.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9065 Biowin2 (Non-Linear Model) : 0.9760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7918 (weeks ) Biowin4 (Primary Survey Model) : 3.5628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1990 Biowin6 (MITI Non-Linear Model): 0.1078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1711 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7284 BioHC Half-Life (days) : 5.3508 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0577 Pa (0.000433 mm Hg) Log Koa (Koawin est ): 7.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.2E-005 Octanol/air (Koa) model: 8.69E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00187 Mackay model : 0.00414 Octanol/air (Koa) model: 0.000695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.1232 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 109.0032 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.295 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.178 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.086000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.136000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.055 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.876 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.085E+004 Log Koc: 4.850 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 = 2.989 (BCF = 975.1) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 4.26E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.1 hours Half-Life from Model Lake : 350 hours (14.58 days) Removal In Wastewater Treatment: Total removal: 70.25 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.04 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 0.234 2.35 1000 Water 18.8 360 1000 Soil 67.3 720 1000 Sediment 13.6 3.24e+003 0 Persistence Time: 514 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight