- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-Trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)-3-hexyn-1-yl]cyclopentyl}-2-propen-1-ylidene]-1,3-cyclohexanediol
FC(F)(F)C(O)(C#CCC[C@]2(CC[C@@H](\C=C\C=C1/C[C@@H](O)C[C@H](O)C1)C2(C)C)C)C(F)(F)F
InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
PCHUQQNKOFNVDU-OSXMSNBXSA-N
CSID:8633358, http://www.chemspider.com/Chemical-Structure.8633358.html (accessed 03:45, Dec 8, 2023)
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) = 7.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.01 (Adapted Stein & Brown method) Melting Pt (deg C): 197.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-012 (Modified Grain method) Subcooled liquid VP: 2.32E-010 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): 0.0007953 log Kow used: 7.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.850E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.10 (KowWin est) Log Kaw used: -4.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7573 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7905 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4014 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1607 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7901 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): 3.09E-008 Pa (2.32E-010 mm Hg) Log Koa (Koawin est ): 11.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97 Octanol/air (Koa) model: 0.0556 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.4267 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 100.002998 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min 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 : 3.329E+005 Log Koc: 5.522 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 = 4.668 (BCF = 4.66e+004) log Kow used: 7.10 (estimated) Volatilization from Water: Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 947.9 hours (39.5 days) Half-Life from Model Lake : 1.052E+004 hours (438.5 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.000988 0.217 1000 Water 0.828 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.04e+004 hr
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