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7-(Methoxycarbonyl)-6-methyltetrahydrocyclopenta[b]pyran-4a,5,6,7,7a(2H,5H)-pentayl
C[C]1[CH][C]2CCCO[C]2[C]1C(=O)OC
InChI=1S/C11H13O3/c1-7-6-8-4-3-5-14-10(8)9(7)11(12)13-2/h6H,3-5H2,1-2H3
JEFBFUXIBIQFNA-UHFFFAOYSA-N
CSID:9959189, http://www.chemspider.com/Chemical-Structure.9959189.html (accessed 08:09, Jun 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.07 (Adapted Stein & Brown method) Melting Pt (deg C): 30.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0204 (Modified Grain method) Subcooled liquid VP: 0.0227 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): 608.7 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2074.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-007 atm-m3/mole Group Method: 9.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.743E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -4.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4800 Biowin2 (Non-Linear Model) : 0.6992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8926 (weeks ) Biowin4 (Primary Survey Model) : 3.7809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5970 Biowin6 (MITI Non-Linear Model): 0.4033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2693 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.03 Pa (0.0227 mm Hg) Log Koa (Koawin est ): 7.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.91E-007 Octanol/air (Koa) model: 2.49E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.58E-005 Mackay model : 7.93E-005 Octanol/air (Koa) model: 0.000199 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9605 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.75E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.87 Log Koc: 1.632 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.982 (BCF = 9.594) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 3.65E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2260 hours (94.17 days) Half-Life from Model Lake : 2.477E+004 hours (1032 days) Removal In Wastewater Treatment: Total removal: 2.47 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.77 8.57 1000 Water 28.9 360 1000 Soil 70.2 720 1000 Sediment 0.126 3.24e+003 0 Persistence Time: 450 hr
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