- Double-bond stereo
- 5 of 5 defined stereocentres
3-{(E)-[(3aR,4S,5S,6aR)-4-[(1E,3R)-3-Cyclohexyl-3-hydroxy-1-propen-1-yl]-5-hydroxyhexahydro-2(1H)-pentalenylidene]methyl}benzoic acid
c1cc(cc(c1)C(=O)O)/C=C/2\C[C@@H]3C[C@@H]([C@H]([C@@H]3C2)/C=C/[C@@H](C4CCCCC4)O)O
InChI=1S/C25H32O4/c26-23(18-6-2-1-3-7-18)10-9-21-22-14-17(13-20(22)15-24(21)27)11-16-5-4-8-19(12-16)25(28)29/h4-5,8-12,18,20-24,26-27H,1-3,6-7,13-15H2,(H,28,29)/b10-9+,17-11+/t20-,21+,22-,23+,24+/m1/s1
OINUMRGCICIETD-LXLNTCLVSA-N
CSID:4944253, http://www.chemspider.com/Chemical-Structure.4944253.html (accessed 10:36, 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) = 6.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.85 (Adapted Stein & Brown method) Melting Pt (deg C): 240.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-015 (Modified Grain method) Subcooled liquid VP: 7.25E-013 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): 0.01078 log Kow used: 6.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.636E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.41 (KowWin est) Log Kaw used: -10.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0531 Biowin2 (Non-Linear Model) : 0.8845 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7307 (weeks-months) Biowin4 (Primary Survey Model) : 3.5423 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4525 Biowin6 (MITI Non-Linear Model): 0.0597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1638 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): 9.67E-011 Pa (7.25E-013 mm Hg) Log Koa (Koawin est ): 16.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+004 Octanol/air (Koa) model: 2.12E+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 = 177.5909 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 185.1909 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 101.724998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 108.724998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.270 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.253 Hrs (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 : 1914 Log Koc: 3.282 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 = 1.750 (BCF = 56.23) log Kow used: 6.41 (estimated) Volatilization from Water: Henry LC: 7.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+009 hours (6.682E+007 days) Half-Life from Model Lake : 1.749E+010 hours (7.289E+008 days) Removal In Wastewater Treatment: Total removal: 93.30 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.52 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 0.00388 0.228 1000 Water 2.83 900 1000 Soil 31.3 1.8e+003 1000 Sediment 65.8 8.1e+003 0 Persistence Time: 2.79e+003 hr
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