Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
{(3S,4S,6R)-6-[(1E,4R,5E)-2,4-Diethyl-1,5-octadien-1-yl]-4,6-diethyl-1,2-dioxan-3-yl}acetic acid
CC/C=C/[C@H](CC)C/C(=C/[C@]1(C[C@@H]([C@@H](OO1)CC(=O)O)CC)CC)/CC
InChI=1S/C22H38O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,15,17,19-20H,6-10,13-14,16H2,1-5H3,(H,23,24)/b12-11+,18-15+/t17-,19-,20-,22-/m0/s1
HGRUNRAUYWALHI-XICUHNIJSA-N
CSID:8265876, http://www.chemspider.com/Chemical-Structure.8265876.html (accessed 07:28, Apr 23, 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) = 8.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.24 (Adapted Stein & Brown method) Melting Pt (deg C): 170.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-008 (Modified Grain method) Subcooled liquid VP: 5.76E-007 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): 0.0006845 log Kow used: 8.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.275E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.49 (KowWin est) Log Kaw used: -4.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5702 Biowin2 (Non-Linear Model) : 0.1927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8400 (weeks ) Biowin4 (Primary Survey Model) : 3.8201 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2309 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2726 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): 7.68E-005 Pa (5.76E-007 mm Hg) Log Koa (Koawin est ): 12.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0391 Octanol/air (Koa) model: 1.31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.585 Mackay model : 0.758 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8745 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 170.4745 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.788 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.024E+005 Log Koc: 5.481 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 = 1.000 (BCF = 10) log Kow used: 8.49 (estimated) Volatilization from Water: Henry LC: 1.42E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 791.3 hours (32.97 days) Half-Life from Model Lake : 8793 hours (366.4 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0272 0.727 1000 Water 3.75 360 1000 Soil 28.3 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.24e+003 hr
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