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- Double-bond stereo
- 6 of 6 defined stereocentres
(2E,4E,6R)-N-[(1S,2S,3S,5S,9S)-1,7-Dichloro-2,5-dihydroxy-9-methoxy-8-oxobicyclo[3.3.1]non-6-en-3-yl]-4,6-dimethyl-2,4-dodecadienamide
CCCCCC[C@@H](C)/C=C(\C)/C=C/C(=O)N[C@H]1C[C@@]2(C=C(C(=O)[C@]([C@H]1O)([C@H]2OC)Cl)Cl)O
InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-23(31)13-17(25)20(29)24(26,21(18)30)22(23)32-4/h10-13,15,18,21-22,30-31H,5-9,14H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15-,18+,21+,22+,23-,24+/m1/s1
MZPLGIXULRXDSO-PYMPIODUSA-N
CSID:10481522, http://www.chemspider.com/Chemical-Structure.10481522.html (accessed 16:42, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.99 (Adapted Stein & Brown method) Melting Pt (deg C): 265.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-017 (Modified Grain method) Subcooled liquid VP: 1.24E-014 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): 0.4334 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.268 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.197E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -16.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0611 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7221 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2069 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0832 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9136 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): 1.65E-012 Pa (1.24E-014 mm Hg) Log Koa (Koawin est ): 20.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.81E+006 Octanol/air (Koa) model: 1.09E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.4817 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.711 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.247524 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.186 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.68 Log Koc: 1.410 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 = 2.268 (BCF = 185.4) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 3.89E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.326E+015 hours (1.386E+014 days) Half-Life from Model Lake : 3.629E+016 hours (1.512E+015 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 8.63e-005 0.513 1000 Water 4.26 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.22 3.89e+004 0 Persistence Time: 7.88e+003 hr
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