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- Charge
- Double-bond stereo
- 4 of 4 defined stereocentres
(2E)-3-(3-{2-[(1S,4aR,5R,8aS)-5-(Methoxycarbonyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-2-furyl)acrylate
C[C@@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CCc3ccoc3/C=C/C(=O)[O-])(C)C(=O)OC
InChI=1S/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/p-1/b11-9+/t18-,20+,23-,24+/m0/s1
PAZTXOBRMGJBBL-YFIUSNQWSA-M
CSID:1403863, http://www.chemspider.com/Chemical-Structure.1403863.html (accessed 13:58, May 21, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.34 (Adapted Stein & Brown method) Melting Pt (deg C): 205.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.84E-010 (Modified Grain method) Subcooled liquid VP: 6.43E-008 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): 0.007264 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.688E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -7.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4905 Biowin2 (Non-Linear Model) : 0.3046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3198 (weeks-months) Biowin4 (Primary Survey Model) : 3.5090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3404 Biowin6 (MITI Non-Linear Model): 0.0467 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8144 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): 8.57E-006 Pa (6.43E-008 mm Hg) Log Koa (Koawin est ): 14.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.35 Octanol/air (Koa) model: 220 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.7341 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 185.3941 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.692 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.211E+004 Log Koc: 4.858 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 3.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.829E+006 hours (1.595E+005 days) Half-Life from Model Lake : 4.177E+007 hours (1.741E+006 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.00973 1.26 1000 Water 1.94 900 1000 Soil 35 1.8e+003 1000 Sediment 63.1 8.1e+003 0 Persistence Time: 3.45e+003 hr
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