Try beta.chemspider
1-Methylphenanthrene
Cc1cccc2c1ccc3c2cccc3
InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3
DOWJXOHBNXRUOD-UHFFFAOYSA-N
CSID:12699, http://www.chemspider.com/Chemical-Structure.12699.html (accessed 03:39, Jun 5, 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) = 4.89 Log Kow (Exper. database match) = 5.08 Exper. Ref: Wang,L et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method) Melting Pt (deg C): 93.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-005 (Modified Grain method) MP (exp database): 123 deg C VP (exp database): 1.50E-05 mm Hg at 25 deg C Subcooled liquid VP: 0.00014 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1706 log Kow used: 5.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.269 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30853 mg/L Wat Sol (Exper. database match) = 0.27 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-005 atm-m3/mole Group Method: 2.74E-005 atm-m3/mole Exper Database: 4.93E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.633E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (exp database) Log Kaw used: -2.696 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7107 Biowin2 (Non-Linear Model) : 0.7018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6994 (weeks-months) Biowin4 (Primary Survey Model) : 3.5018 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2556 Biowin6 (MITI Non-Linear Model): 0.1630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3946 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3790 BioHC Half-Life (days) : 23.9308 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0187 Pa (0.00014 mm Hg) Log Koa (Koawin est ): 7.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000161 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00577 Mackay model : 0.0127 Octanol/air (Koa) model: 0.00117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0738 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.444E+004 Log Koc: 4.537 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 = 3.212 (BCF = 1628) log Kow used: 5.08 (expkow database) Volatilization from Water: Henry LC: 4.93E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 17.88 hours Half-Life from Model Lake : 311.3 hours (12.97 days) Removal In Wastewater Treatment: Total removal: 80.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.15 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.273 7.53 1000 Water 9.93 900 1000 Soil 62.8 1.8e+003 1000 Sediment 27 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight