6-Methoxy-10a-methyl-9,10,10a,12-tetrahydro-11H-cyclopenta[a]triphenylen-11-one
CC12CCc3c4ccc(cc4c5ccccc5c3C1=CCC2=O)OC
InChI=1S/C23H20O2/c1-23-12-11-18-16-8-7-14(25-2)13-19(16)15-5-3-4-6-17(15)22(18)20(23)9-10-21(23)24/h3-9,13H,10-12H2,1-2H3
VQSMIQXHRKWAIE-UHFFFAOYSA-N
CSID:169253, http://www.chemspider.com/Chemical-Structure.169253.html (accessed 18:53, Apr 19, 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) = 5.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.28 (Adapted Stein & Brown method) Melting Pt (deg C): 203.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-009 (Modified Grain method) Subcooled liquid VP: 8.62E-008 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): 0.01111 log Kow used: 5.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0088706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.356E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.58 (KowWin est) Log Kaw used: -7.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6007 Biowin2 (Non-Linear Model) : 0.2678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1058 (months ) Biowin4 (Primary Survey Model) : 3.2068 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1640 Biowin6 (MITI Non-Linear Model): 0.0414 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9745 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.15E-005 Pa (8.62E-008 mm Hg) Log Koa (Koawin est ): 13.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.261 Octanol/air (Koa) model: 3.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.904 Mackay model : 0.954 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.0191 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.524E+005 Log Koc: 5.183 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 = 3.597 (BCF = 3954) log Kow used: 5.58 (estimated) Volatilization from Water: Henry LC: 7.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.447E+006 hours (6.031E+004 days) Half-Life from Model Lake : 1.579E+007 hours (6.58E+005 days) Removal In Wastewater Treatment: Total removal: 89.21 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.46 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 0.00949 0.893 1000 Water 4.57 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 45.5 1.3e+004 0 Persistence Time: 3.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight