- Double-bond stereo
7-{3-Hydroxy-2-[(1E)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-N-(methylsulfonyl)-4,5-heptadienamide
CS(=O)(=O)NC(=O)CCC=C=CCC1C(C(CC1=O)O)/C=C/C(COc2ccccc2)O
InChI=1S/C23H29NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,25,27H,8,11-12,15-16H2,1H3,(H,24,28)/b14-13+
LGMMVUQPKKOXIR-BUHFOSPRSA-N
CSID:4943817, http://www.chemspider.com/Chemical-Structure.4943817.html (accessed 03:58, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.85 (Adapted Stein & Brown method) Melting Pt (deg C): 298.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.86E-020 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 68.11 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2228.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.352E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -17.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1112 Biowin2 (Non-Linear Model) : 0.9052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4361 (weeks-months) Biowin4 (Primary Survey Model) : 3.4976 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2386 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1915 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): 7.37E-015 Pa (5.53E-017 mm Hg) Log Koa (Koawin est ): 18.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+008 Octanol/air (Koa) model: 8.65E+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 = 194.0132 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 201.6132 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.662 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.637 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.633750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.633751 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.017 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.333 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 : 59.48 Log Koc: 1.774 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 = -0.219 (BCF = 0.6038) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 2.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.149E+015 hours (2.562E+014 days) Half-Life from Model Lake : 6.708E+016 hours (2.795E+015 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0321 0.799 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0943 8.1e+003 0 Persistence Time: 839 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight