Try beta.chemspider
3,3'-[(4-Methoxyphenyl)methylene]bisspiro[5.5]undecane-2,4-dione
COc1ccc(cc1)C(C2C(=O)CC3(CCCCC3)CC2=O)C4C(=O)CC5(CCCCC5)CC4=O
InChI=1S/C30H38O5/c1-35-21-10-8-20(9-11-21)26(27-22(31)16-29(17-23(27)32)12-4-2-5-13-29)28-24(33)18-30(19-25(28)34)14-6-3-7-15-30/h8-11,26-28H,2-7,12-19H2,1H3
ZSMHMVIFVCLAKQ-UHFFFAOYSA-N
CSID:3975931, http://www.chemspider.com/Chemical-Structure.3975931.html (accessed 21:18, May 21, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.26 (Adapted Stein & Brown method) Melting Pt (deg C): 262.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.77E-011 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): 0.0009464 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.919E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3657 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4943 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7700 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4142 Biowin6 (MITI Non-Linear Model): 0.1168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3659 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): 6.36E-009 Pa (4.77E-011 mm Hg) Log Koa (Koawin est ): 21.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 472 Octanol/air (Koa) model: 4.57E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4758 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.79E+006 Log Koc: 6.446 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 = 4.750 (BCF = 5.622e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.895E+012 hours (3.706E+011 days) Half-Life from Model Lake : 9.704E+013 hours (4.043E+012 days) Removal In Wastewater Treatment: Total removal: 93.86 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 4.49e-006 3.36 1000 Water 0.652 4.32e+003 1000 Soil 53.5 8.64e+003 1000 Sediment 45.9 3.89e+004 0 Persistence Time: 1.47e+004 hr
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