Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(2E,4E)-N-[(2R,3S,5R,9R,10S)-7,9-Dichloro-10-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-6-en-3-yl]-4,6-dimethyl-2,4-dodecadienamide
ClC=2C(=O)[C@H](Cl)[C@@H](O)[C@]1(O[C@@H](OC)[C@@H](NC(=O)\C=C\C(=C\C(C)CCCCCC)C)C1)C=2
InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(32-23(18)31-4)13-17(25)21(29)20(26)22(24)30/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15?,18-,20-,22+,23+,24-/m0/s1
HCHKYWWJMUJBHB-LAAKUDAHSA-N
CSID:8566217, http://www.chemspider.com/Chemical-Structure.8566217.html (accessed 12:51, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.95 (Adapted Stein & Brown method) Melting Pt (deg C): 263.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-016 (Modified Grain method) Subcooled liquid VP: 8.25E-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): 0.4501 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.91E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.913E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -17.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1023 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9255 (months ) Biowin4 (Primary Survey Model) : 3.3506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0295 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7972 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): 1.1E-011 Pa (8.25E-014 mm Hg) Log Koa (Koawin est ): 21.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.73E+005 Octanol/air (Koa) model: 7.03E+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 = 189.2673 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 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 : 273.4 Log Koc: 2.437 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 = 2.253 (BCF = 179.2) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 5.91E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.189E+016 hours (9.123E+014 days) Half-Life from Model Lake : 2.389E+017 hours (9.952E+015 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 5.44e-006 0.504 1000 Water 8.7 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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