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- Double-bond stereo
3-[(1Z)-4-(9-Anthryl)-1-buten-3-yn-1-yl]phenanthrene
C(#Cc2c3c(cc1c2cccc1)cccc3)/C=C\c6cc5c4ccccc4ccc5cc6
InChI=1S/C32H20/c1(9-23-17-18-25-20-19-24-10-2-6-13-28(24)32(25)21-23)5-16-31-29-14-7-3-11-26(29)22-27-12-4-8-15-30(27)31/h1-4,6-15,17-22H/b9-1-
TVHDDWBVEVGPAP-OQYWKCLKSA-N
CSID:8915327, http://www.chemspider.com/Chemical-Structure.8915327.html (accessed 00:17, May 10, 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) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.63 (Adapted Stein & Brown method) Melting Pt (deg C): 265.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-014 (Modified Grain method) Subcooled liquid VP: 3.45E-011 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): 1.735e-006 log Kow used: 9.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0452e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.457E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: -6.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5550 Biowin2 (Non-Linear Model) : 0.0609 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3052 (weeks-months) Biowin4 (Primary Survey Model) : 3.2641 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3310 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0287 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6781 BioHC Half-Life (days) : 476.5932 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.6E-009 Pa (3.45E-011 mm Hg) Log Koa (Koawin est ): 16.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 652 Octanol/air (Koa) model: 4.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.5021 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.3821 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.871 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.146E+009 Log Koc: 9.059 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 = 1.392 (BCF = 24.65) log Kow used: 9.49 (estimated) Volatilization from Water: Henry LC: 3.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.043E+005 hours (1.268E+004 days) Half-Life from Model Lake : 3.32E+006 hours (1.383E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.024 1.74 1000 Water 1.88 900 1000 Soil 29 1.8e+003 1000 Sediment 69.1 8.1e+003 0 Persistence Time: 3.16e+003 hr
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