Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
(5E,9alpha,11alpha,13E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]-9,11,15-trihydroxyprosta-5,13-dien-1-amide
O=C(NCCc1ccc(O)c(O)c1)CCC/C=C/C[C@H]2[C@@H](O)C[C@@H](O)[C@@H]2/C=C/C(O)CCCCC
InChI=1S/C28H43NO6/c1-2-3-6-9-21(30)13-14-23-22(25(32)19-26(23)33)10-7-4-5-8-11-28(35)29-17-16-20-12-15-24(31)27(34)18-20/h4,7,12-15,18,21-23,25-26,30-34H,2-3,5-6,8-11,16-17,19H2,1H3,(H,29,35)/b7-4+,14-13+/t21?,22-,23-,25+,26-/m1/s1
QTUHUGMQBMUVQN-APCUNWFXSA-N
CSID:9469751, http://www.chemspider.com/Chemical-Structure.9469751.html (accessed 02:45, Jul 6, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.96 (Adapted Stein & Brown method) Melting Pt (deg C): 315.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-022 (Modified Grain method) Subcooled liquid VP: 5.79E-019 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): 0.4695 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 322.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.79E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.268E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -20.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.977 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5955 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8790 (weeks ) Biowin4 (Primary Survey Model) : 4.0150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4516 Biowin6 (MITI Non-Linear Model): 0.0531 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1657 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): 7.72E-017 Pa (5.79E-019 mm Hg) Log Koa (Koawin est ): 24.977 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+010 Octanol/air (Koa) model: 2.33E+012 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 = 221.6589 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 236.8589 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.542 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (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 : 3.876E+005 Log Koc: 5.588 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 = 1.103 (BCF = 12.67) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 7.79E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.663E+019 hours (6.93E+017 days) Half-Life from Model Lake : 1.814E+020 hours (7.56E+018 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.00452 0.553 1000 Water 15.4 360 1000 Soil 78.9 720 1000 Sediment 5.65 3.24e+003 0 Persistence Time: 780 hr
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