Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(13E,15S)-N-(1,3-Benzodioxol-5-ylmethyl)-15-hydroxy-9-oxoprost-13-en-1-amide
CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCc2ccc3c(c2)OCO3)O
InChI=1S/C28H41NO5/c1-2-3-6-9-23(30)15-13-22-14-16-25(31)24(22)10-7-4-5-8-11-28(32)29-19-21-12-17-26-27(18-21)34-20-33-26/h12-13,15,17-18,22-24,30H,2-11,14,16,19-20H2,1H3,(H,29,32)/b15-13+/t22-,23-,24+/m0/s1
XHAKOHYMDHWIIT-LGPLUUNKSA-N
CSID:17462057, http://www.chemspider.com/Chemical-Structure.17462057.html (accessed 13:51, Jun 16, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.16 (Adapted Stein & Brown method) Melting Pt (deg C): 277.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method) Subcooled liquid VP: 9.08E-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): 0.1668 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5815 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.581E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -13.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3124 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5212 (weeks-months) Biowin4 (Primary Survey Model) : 3.7295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3258 Biowin6 (MITI Non-Linear Model): 0.0341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4314 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): 1.21E-012 Pa (9.08E-015 mm Hg) Log Koa (Koawin est ): 18.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.48E+006 Octanol/air (Koa) model: 5.41E+005 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 = 378.3971 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 385.9971 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.352 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.951 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 22.639999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 29.639999 E-17 cm3/molecule-sec [Trans-] Half-Life = 72.890 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 55.676 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 959.4 Log Koc: 2.982 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 = 1.739 (BCF = 54.8) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 3.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.877E+012 hours (1.615E+011 days) Half-Life from Model Lake : 4.229E+013 hours (1.762E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0166 0.435 1000 Water 15.1 900 1000 Soil 74.3 1.8e+003 1000 Sediment 10.6 8.1e+003 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight