Try beta.chemspider
1,12-Dimethyl-21-oxahexacyclo[10.6.5.0~2,11~.0~3,8~.0~13,18~.0~19,23~]tricosa-2(11),3,5,7,9,13,15,17-octaene-20,22-dione
CC12c3ccccc3C(c4c1ccc5c4cccc5)(C6C2C(=O)OC6=O)C
InChI=1S/C24H18O3/c1-23-15-9-5-6-10-16(15)24(2,20-19(23)21(25)27-22(20)26)18-14-8-4-3-7-13(14)11-12-17(18)23/h3-12,19-20H,1-2H3
XSZWGOUULUZIQB-UHFFFAOYSA-N
CSID:209256, http://www.chemspider.com/Chemical-Structure.209256.html (accessed 07:36, Apr 29, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.79 (Adapted Stein & Brown method) Melting Pt (deg C): 202.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-009 (Modified Grain method) Subcooled liquid VP: 9.39E-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): 0.01743 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.318E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -6.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2110 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9917 (months ) Biowin4 (Primary Survey Model) : 3.0295 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0991 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8669 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): 1.25E-005 Pa (9.39E-008 mm Hg) Log Koa (Koawin est ): 11.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.24 Octanol/air (Koa) model: 0.213 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.7418 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.014 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.344E+005 Log Koc: 5.128 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 = 3.280 (BCF = 1905) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 4.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.643E+005 hours (1.101E+004 days) Half-Life from Model Lake : 2.884E+006 hours (1.202E+005 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.0477 4.03 1000 Water 6.89 1.44e+003 1000 Soil 62.8 2.88e+003 1000 Sediment 30.3 1.3e+004 0 Persistence Time: 2.76e+003 hr
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