- Double-bond stereo
- 8 of 8 defined stereocentres
(2R)-2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]propanoic acid
CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c3ccc[nH]3)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C
InChI=1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19+,21-,22-,23+,25+,26+,28+/m0/s1
HSZFOQSMGNAIJM-IWHHVUORSA-N
CSID:4947831, http://www.chemspider.com/Chemical-Structure.4947831.html (accessed 12:54, Sep 21, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.08 (Adapted Stein & Brown method) Melting Pt (deg C): 256.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-013 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 0.002249 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.060419 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.527E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -12.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2580 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5036 (weeks-months) Biowin4 (Primary Survey Model) : 3.5295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1314 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9827 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): 1.4E-008 Pa (1.05E-010 mm Hg) Log Koa (Koawin est ): 19.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 214 Octanol/air (Koa) model: 2.22E+007 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 = 410.3257 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.768 Min Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 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 : 1.205E+005 Log Koc: 5.081 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: 7.16 (estimated) Volatilization from Water: Henry LC: 3.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.239E+011 hours (1.35E+010 days) Half-Life from Model Lake : 3.534E+012 hours (1.472E+011 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.000181 0.168 1000 Water 1.75 900 1000 Soil 40 1.8e+003 1000 Sediment 58.2 8.1e+003 0 Persistence Time: 3.94e+003 hr
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