Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(2S,3R,4S)-3-Hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-methylpentanoic acid
C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)C(=O)O)O)OC)/C
InChI=1S/C27H42O8/c1-15-10-9-11-21(33-7)25(19(5)24(29)20(6)26(30)31)35-27(32)22(34-8)14-16(2)13-18(4)23(28)17(3)12-15/h9-11,13-14,17-21,23-25,28-29H,12H2,1-8H3,(H,30,31)/b11-9+,15-10+,16-13+,22-14-/t17-,18+,19-,20-,21-,23-,24+,25+/m0/s1
IJPJCRAUPZATAY-MQMGXAQVSA-N
CSID:8024310, http://www.chemspider.com/Chemical-Structure.8024310.html (accessed 05:18, May 8, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.37 (Adapted Stein & Brown method) Melting Pt (deg C): 279.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-018 (Modified Grain method) Subcooled liquid VP: 1.33E-015 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): 9.622 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2545.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -13.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3817 Biowin2 (Non-Linear Model) : 0.0195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9135 (weeks ) Biowin4 (Primary Survey Model) : 3.9881 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0549 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4788 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): 1.77E-013 Pa (1.33E-015 mm Hg) Log Koa (Koawin est ): 16.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+007 Octanol/air (Koa) model: 4.39E+003 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 = 362.6921 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.233 Min Ozone Reaction: OVERALL Ozone Rate Constant = 271.112488 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.087 Min 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 : 10 Log Koc: 1.000 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: 2.69 (estimated) Volatilization from Water: Henry LC: 6.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.943E+012 hours (8.098E+010 days) Half-Life from Model Lake : 2.12E+013 hours (8.834E+011 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0094 0.0887 1000 Water 26.5 360 1000 Soil 73.3 720 1000 Sediment 0.253 3.24e+003 0 Persistence Time: 451 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight