Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(2E,4E,6R)-N-[(3S)-7,9-Dichloro-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]-4,6-dimethyl-2,4-dodecadienamide
ClC=2C(=O)C(\Cl)=C/C1(OC(=O)[C@@H](NC(=O)\C=C\C(=C\[C@H](C)CCCCCC)C)C1)C=2
InChI=1S/C23H29Cl2NO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-20(27)26-19-14-23(30-22(19)29)12-17(24)21(28)18(25)13-23/h9-13,15,19H,4-8,14H2,1-3H3,(H,26,27)/b10-9+,16-11+/t15-,19+/m1/s1
NHNORPHZAULNHW-OKHSLATLSA-N
CSID:9972648, http://www.chemspider.com/Chemical-Structure.9972648.html (accessed 23:51, Jul 4, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.03 (Adapted Stein & Brown method) Melting Pt (deg C): 260.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-013 (Modified Grain method) Subcooled liquid VP: 6.53E-011 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): 0.06628 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Halides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -10.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6241 Biowin2 (Non-Linear Model) : 0.3294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9984 (months ) Biowin4 (Primary Survey Model) : 3.5187 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2790 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3559 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): 8.71E-009 Pa (6.53E-011 mm Hg) Log Koa (Koawin est ): 15.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 345 Octanol/air (Koa) model: 1.08E+003 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 = 97.2775 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.272549 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.150 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 : 4.54E+004 Log Koc: 4.657 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 = 3.199 (BCF = 1580) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 6.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.947E+009 hours (8.113E+007 days) Half-Life from Model Lake : 2.124E+010 hours (8.85E+008 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0104 0.615 1000 Water 8.01 1.44e+003 1000 Soil 64.1 2.88e+003 1000 Sediment 27.9 1.3e+004 0 Persistence Time: 2.43e+003 hr
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