Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
Methyl (5Z)-7-[(4aS,5R,6S,7aR)-6-hydroxy-2,2-dimethylhexahydrocyclopenta[d][1,3]dioxin-5-yl]-5-heptenoate
O=C(OC)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]2OC(OC[C@H]12)(C)C
InChI=1S/C17H28O5/c1-17(2)21-11-13-12(14(18)10-15(13)22-17)8-6-4-5-7-9-16(19)20-3/h4,6,12-15,18H,5,7-11H2,1-3H3/b6-4-/t12-,13-,14+,15-/m1/s1
PVZIAUCCNCMQGB-IITZKGRKSA-N
CSID:9231222, http://www.chemspider.com/Chemical-Structure.9231222.html (accessed 07:02, May 1, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.46 (Adapted Stein & Brown method) Melting Pt (deg C): 134.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 3.77E-007 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): 51.9 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.384E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -9.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0531 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months) Biowin4 (Primary Survey Model) : 3.5825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6587 Biowin6 (MITI Non-Linear Model): 0.2555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0721 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): 5.03E-005 Pa (3.77E-007 mm Hg) Log Koa (Koawin est ): 12.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0597 Octanol/air (Koa) model: 0.518 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.683 Mackay model : 0.827 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.6063 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.2063 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.329 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.835 (BCF = 68.34) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 2.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.579E+007 hours (1.908E+006 days) Half-Life from Model Lake : 4.995E+008 hours (2.081E+007 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.000583 1.18 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.533 8.1e+003 0 Persistence Time: 1.8e+003 hr
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