Try beta.chemspider
4a,6a-Dimethylhexadecahydroindeno[5,4-f]chromene-2,7-diyl diacetate
CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CCC(O4)OC(=O)C)C)C
InChI=1S/C22H34O5/c1-13(23)25-18-8-6-16-15-5-7-19-22(4,17(15)9-11-21(16,18)3)12-10-20(27-19)26-14(2)24/h15-20H,5-12H2,1-4H3
WNFQIRIRYYIJSG-UHFFFAOYSA-N
CSID:233934, http://www.chemspider.com/Chemical-Structure.233934.html (accessed 03:36, Apr 27, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.46 (Adapted Stein & Brown method) Melting Pt (deg C): 124.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-006 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 2.182 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-009 atm-m3/mole Group Method: 9.74E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.534E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -7.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2005 Biowin2 (Non-Linear Model) : 0.2529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2102 (months ) Biowin4 (Primary Survey Model) : 3.4429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6444 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7876 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 10.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 0.0192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 0.606 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.4349 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.992 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3264 Log Koc: 3.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.175E+000 L/mol-sec Kb Half-Life at pH 8: 6.829 days Kb Half-Life at pH 7: 68.291 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.257 (BCF = 180.8) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 2.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.274E+005 hours (2.197E+004 days) Half-Life from Model Lake : 5.753E+006 hours (2.397E+005 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.00999 3.98 1000 Water 9.16 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 1.85 1.3e+004 0 Persistence Time: 2.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight