Try beta.chemspider
2,2'-(2,3-Dihydro-1H-inden-5-ylmethylene)bis(5,5-dimethyl-1,3-cyclohexanedione)
CC1(CC(=O)C(C(=O)C1)C(c2ccc3c(c2)CCC3)C4C(=O)CC(CC4=O)(C)C)C
InChI=1S/C26H32O4/c1-25(2)11-18(27)23(19(28)12-25)22(17-9-8-15-6-5-7-16(15)10-17)24-20(29)13-26(3,4)14-21(24)30/h8-10,22-24H,5-7,11-14H2,1-4H3
SPKICNANOHWEFS-UHFFFAOYSA-N
CSID:372250, http://www.chemspider.com/Chemical-Structure.372250.html (accessed 16:03, Apr 26, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.19 (Adapted Stein & Brown method) Melting Pt (deg C): 230.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-011 (Modified Grain method) Subcooled liquid VP: 2.76E-009 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): 0.03572 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.528E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -13.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3765 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5576 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6570 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1316 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8506 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): 3.68E-007 Pa (2.76E-009 mm Hg) Log Koa (Koawin est ): 18.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.15 Octanol/air (Koa) model: 1.89E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6865 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.61E+005 Log Koc: 5.558 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 = 3.700 (BCF = 5014) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.26E+011 hours (3.025E+010 days) Half-Life from Model Lake : 7.92E+012 hours (3.3E+011 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 9.2e-007 4.87 1000 Water 1.6 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 1.19e+004 hr
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