- Double-bond stereo
(3E,5E,7E,13Z,15E,17E,19E)-22-[(2E)-2-Hexen-1-yl]-9,10,12-trihydroxy-17-methylazacyclodocosa-3,5,7,13,15,17,19-heptaen-2-one
CCC/C=C/CC1C/C=C/C=C(/C=C/C=C\C(CC(C(/C=C/C=C/C=C/C(=O)N1)O)O)O)\C
InChI=1S/C28H39NO4/c1-3-4-5-8-17-24-18-13-11-15-23(2)16-12-14-19-25(30)22-27(32)26(31)20-9-6-7-10-21-28(33)29-24/h5-16,19-21,24-27,30-32H,3-4,17-18,22H2,1-2H3,(H,29,33)/b7-6+,8-5+,13-11+,16-12+,19-14-,20-9+,21-10+,23-15+
VMKRIAILWBEBLR-TWCCLTHVSA-N
CSID:8044227, http://www.chemspider.com/Chemical-Structure.8044227.html (accessed 01:45, Apr 20, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.88 (Adapted Stein & Brown method) Melting Pt (deg C): 294.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-020 (Modified Grain method) Subcooled liquid VP: 2.16E-017 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): 0.02714 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.706E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -11.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3264 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9208 (weeks ) Biowin4 (Primary Survey Model) : 4.0561 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3038 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9175 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): 2.88E-015 Pa (2.16E-017 mm Hg) Log Koa (Koawin est ): 17.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+009 Octanol/air (Koa) model: 3.9E+004 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 = 480.0262 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 487.6262 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 16.043 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 15.793 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 54.435001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 61.435001 E-17 cm3/molecule-sec [Trans-] Half-Life = 30.316 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 26.862 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 : 1.298E+005 Log Koc: 5.113 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 = 3.553 (BCF = 3571) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 5.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.445E+010 hours (1.019E+009 days) Half-Life from Model Lake : 2.667E+011 hours (1.111E+010 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.0167 0.26 1000 Water 12.2 360 1000 Soil 47.4 720 1000 Sediment 40.3 3.24e+003 0 Persistence Time: 738 hr
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