Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(2E,4E,6E,8R,10S,12E,14R)-N-{(2S)-1-Hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]-2-propanyl}-8,10,12,14-tetramethyl-2,4,6,12-hexadecatetraenamide
CC[C@@H](C)/C=C(\C)/C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@@H](C[C@@]1([C@@H]2[C@@H](O2)C=CC1=O)O)CO
InChI=1S/C29H43NO5/c1-6-20(2)15-22(4)17-23(5)16-21(3)11-9-7-8-10-12-27(33)30-24(19-31)18-29(34)26(32)14-13-25-28(29)35-25/h7-15,20-21,23-25,28,31,34H,6,16-19H2,1-5H3,(H,30,33)/b8-7+,11-9+,12-10+,22-15+/t20-,21+,23+,24+,25+,28+,29-/m1/s1
KSIWZCYBCSQXTA-JPOQAJQISA-N
CSID:9423771, http://www.chemspider.com/Chemical-Structure.9423771.html (accessed 11:14, Apr 24, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.50 (Adapted Stein & Brown method) Melting Pt (deg C): 278.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-018 (Modified Grain method) Subcooled liquid VP: 1.66E-015 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): 0.002469 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.859E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -12.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.158 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3608 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9884 (months ) Biowin4 (Primary Survey Model) : 3.2965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1311 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0965 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): 2.21E-013 Pa (1.66E-015 mm Hg) Log Koa (Koawin est ): 19.158 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+007 Octanol/air (Koa) model: 3.53E+006 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 = 267.8096 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 274.2696 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.756 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.079 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.516251 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 46.084999 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.256 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 35.809 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 900.9 Log Koc: 2.955 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 5.916E+002 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.387E+002 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 3.255 hours [cis-isomer] Ka Half-Life at pH 7: 13.883 hours [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.308 (BCF = 2.031e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 5.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.398E+011 hours (9.993E+009 days) Half-Life from Model Lake : 2.616E+012 hours (1.09E+011 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 0.00403 0.371 1000 Water 1.96 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 65.6 1.3e+004 0 Persistence Time: 4.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight