Try beta.chemspider
1-(3-Furyl)-3b,6,6,13a-tetramethyl-9-oxo-2,3b,4,5,5a,6,8,9,11b,12,13,13a-dodecahydro-1H,7aH-cyclopenta[5',6']naphtho[1',2':3,4]furo[3,2-c]pyran-4-yl acetate
CC(=O)OC1CC2C(OC3C2(COC(=O)C3)C4C1(C5=CCC(C5(CC4)C)c6ccoc6)C)(C)C
InChI=1S/C28H36O6/c1-16(29)33-22-12-21-25(2,3)34-23-13-24(30)32-15-28(21,23)20-8-10-26(4)18(17-9-11-31-14-17)6-7-19(26)27(20,22)5/h7,9,11,14,18,20-23H,6,8,10,12-13,15H2,1-5H3
PIMPQSZXVWOOQX-UHFFFAOYSA-N
CSID:384069, http://www.chemspider.com/Chemical-Structure.384069.html (accessed 13:12, Apr 25, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.42 (Adapted Stein & Brown method) Melting Pt (deg C): 227.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-011 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 0.1899 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28827 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.896E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -8.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1556 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5121 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9376 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4688 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8157 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): 5.48E-007 Pa (4.11E-009 mm Hg) Log Koa (Koawin est ): 12.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.6996 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.842E+005 Log Koc: 5.265 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 = 2.705 (BCF = 507.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 1.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.989E+006 hours (3.745E+005 days) Half-Life from Model Lake : 9.806E+007 hours (4.086E+006 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.00902 1.11 1000 Water 5.48 4.32e+003 1000 Soil 87.6 8.64e+003 1000 Sediment 6.86 3.89e+004 0 Persistence Time: 5.17e+003 hr
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