5,10,13-Trimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CC12CCC3C4CCC(=O)C4(CCC3C1(CCC5(C2)OCCO5)C)C
InChI=1S/C22H34O3/c1-19-8-6-15-16-4-5-18(23)20(16,2)9-7-17(15)21(19,3)10-11-22(14-19)24-12-13-25-22/h15-17H,4-14H2,1-3H3
GOQSFMJREPWSEI-UHFFFAOYSA-N
CSID:2029531, http://www.chemspider.com/Chemical-Structure.2029531.html (accessed 21:18, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.86 (Adapted Stein & Brown method) Melting Pt (deg C): 166.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-007 (Modified Grain method) Subcooled liquid VP: 1.52E-005 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): 0.9126 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -5.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8410 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5451 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6923 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3280 Biowin6 (MITI Non-Linear Model): 0.0478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8477 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): 0.00203 Pa (1.52E-005 mm Hg) Log Koa (Koawin est ): 10.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00148 Octanol/air (Koa) model: 0.00277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0508 Mackay model : 0.106 Octanol/air (Koa) model: 0.182 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9742 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1358 Log Koc: 3.133 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 = 2.774 (BCF = 594.1) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 7.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+004 hours (647.9 days) Half-Life from Model Lake : 1.698E+005 hours (7074 days) Removal In Wastewater Treatment: Total removal: 56.56 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.0348 5.58 1000 Water 5.03 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 7.85 3.89e+004 0 Persistence Time: 5.62e+003 hr
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