Try beta.chemspider
1',4'-Dimethyl-3',6',7'-trioxadispiro[cyclohexane-1,2'-bicyclo[2.2.1]heptane-5',1''-cyclohexane]
C[C@]12C3(CCCCC3)O[C@](O1)(C4(O2)CCCCC4)C
InChI=1S/C16H26O3/c1-13-15(9-5-3-6-10-15)19-14(2,17-13)16(18-13)11-7-4-8-12-16/h3-12H2,1-2H3
NZCCQNTZOZYXFU-UHFFFAOYSA-N
CSID:602129, http://www.chemspider.com/Chemical-Structure.602129.html (accessed 19:36, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.95 (Adapted Stein & Brown method) Melting Pt (deg C): 111.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000195 (Modified Grain method) Subcooled liquid VP: 0.00137 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): 0.3101 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.204E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -4.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1571 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7360 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3926 Biowin6 (MITI Non-Linear Model): 0.1845 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6319 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): 0.183 Pa (0.00137 mm Hg) Log Koa (Koawin est ): 10.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-005 Octanol/air (Koa) model: 0.00365 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000593 Mackay model : 0.00131 Octanol/air (Koa) model: 0.226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5138 E-12 cm3/molecule-sec Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.031 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.14 Log Koc: 1.635 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 = 3.619 (BCF = 4164) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 6.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1428 hours (59.5 days) Half-Life from Model Lake : 1.571E+004 hours (654.7 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.76 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 0.0522 10.1 1000 Water 2.43 4.32e+003 1000 Soil 56.3 8.64e+003 1000 Sediment 41.2 3.89e+004 0 Persistence Time: 7.68e+003 hr
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