Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(5Z)-7-[(2S,4S,5R)-4-(2-Hydroxyphenyl)-2-(trifluoromethyl)-1,3-dioxan-5-yl]-5-heptenoic acid
c1ccc(c(c1)[C@@H]2[C@@H](CO[C@@H](O2)C(F)(F)F)C/C=C\CCCC(=O)O)O
InChI=1S/C18H21F3O5/c19-18(20,21)17-25-11-12(7-3-1-2-4-10-15(23)24)16(26-17)13-8-5-6-9-14(13)22/h1,3,5-6,8-9,12,16-17,22H,2,4,7,10-11H2,(H,23,24)/b3-1-/t12-,16+,17+/m1/s1
ZWAVGFSZMACJHA-PMNBYGLBSA-N
CSID:4470881, http://www.chemspider.com/Chemical-Structure.4470881.html (accessed 06:28, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.71 (Adapted Stein & Brown method) Melting Pt (deg C): 191.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method) Subcooled liquid VP: 6.09E-008 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): 13.54 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.726 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.965E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -11.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4573 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2626 (weeks-months) Biowin4 (Primary Survey Model) : 3.4390 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1767 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1562 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): 8.12E-006 Pa (6.09E-008 mm Hg) Log Koa (Koawin est ): 15.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.369 Octanol/air (Koa) model: 776 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.1654 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 122.7654 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 752.7 Log Koc: 2.877 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 = 0.500 (BCF = 3.162) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 9.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217E+010 hours (5.07E+008 days) Half-Life from Model Lake : 1.327E+011 hours (5.531E+009 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.31e-005 1.09 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.08 8.1e+003 0 Persistence Time: 1.9e+003 hr
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