Try beta.chemspider
2,7-Dimethyl-4,5,9,10-tetrahydropyrene
Cc1cc2c-3c(c1)CCc4c3c(cc(c4)C)CC2
InChI=1S/C18H18/c1-11-7-13-3-5-15-9-12(2)10-16-6-4-14(8-11)17(13)18(15)16/h7-10H,3-6H2,1-2H3
KDYUKHLSKNHFSO-UHFFFAOYSA-N
CSID:2033050, http://www.chemspider.com/Chemical-Structure.2033050.html (accessed 04:36, 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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.68 (Adapted Stein & Brown method) Melting Pt (deg C): 105.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-005 (Modified Grain method) Subcooled liquid VP: 0.000521 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): 0.02251 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18965 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.175E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: 0.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6360 Biowin2 (Non-Linear Model) : 0.4209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6813 (weeks-months) Biowin4 (Primary Survey Model) : 3.5096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1256 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1707 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.7310 BioHC Half-Life (days) : 53.8275 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0695 Pa (0.000521 mm Hg) Log Koa (Koawin est ): 5.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.32E-005 Octanol/air (Koa) model: 1.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00156 Mackay model : 0.00344 Octanol/air (Koa) model: 8.83E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 529.3391 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.549 Min Ozone Reaction: OVERALL Ozone Rate Constant = 102.667496 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.074 Min Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.822E+004 Log Koc: 4.946 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 = 4.323 (BCF = 2.102e+004) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 0.18 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.567 hours Half-Life from Model Lake : 145.5 hours (6.061 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.72 percent Total biodegradation: 0.48 percent Total sludge adsorption: 76.10 percent Total to Air: 20.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00399 0.173 1000 Water 2.56 900 1000 Soil 32.7 1.8e+003 1000 Sediment 64.7 8.1e+003 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight