Try beta.chemspider
11-Ethynylcyclopenta[hi]chrysene
C#Cc5c1c(cccc1)c2c(c4c3c(c2)/C=C\c3ccc4)c5
InChI=1S/C22H12/c1-2-14-12-21-19-9-5-6-15-10-11-16(22(15)19)13-20(21)18-8-4-3-7-17(14)18/h1,3-13H
KXLRNJATPLPIOH-UHFFFAOYSA-N
CSID:9025359, http://www.chemspider.com/Chemical-Structure.9025359.html (accessed 04:59, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.41 (Adapted Stein & Brown method) Melting Pt (deg C): 170.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-008 (Modified Grain method) Subcooled liquid VP: 2.5E-006 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): 0.03928 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.67E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.182E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -3.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6155 Biowin2 (Non-Linear Model) : 0.2830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months) Biowin4 (Primary Survey Model) : 3.4476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0347 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0822 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3684 BioHC Half-Life (days) : 23.3556 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000333 Pa (2.5E-006 mm Hg) Log Koa (Koawin est ): 9.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.009 Octanol/air (Koa) model: 0.00242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.419 Octanol/air (Koa) model: 0.162 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5728 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.621 Min Ozone Reaction: OVERALL Ozone Rate Constant = 19.650999 E-17 cm3/molecule-sec Half-Life = 0.058 Days (at 7E11 mol/cm3) Half-Life = 1.400 Hrs Fraction sorbed to airborne particulates (phi): 0.332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.525E+006 Log Koc: 6.183 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 = 4.372 (BCF = 2.358e+004) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 9.67E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 102.5 hours (4.272 days) Half-Life from Model Lake : 1258 hours (52.42 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 0.00881 0.53 1000 Water 2.53 900 1000 Soil 30.3 1.8e+003 1000 Sediment 67.1 8.1e+003 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight