Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl 7-{(1R,2R,3R)-3-hydroxy-2-[(1E,3S,5S)-3-hydroxy-5-methyl-1-nonen-1-yl]-5-oxocyclopentyl}-6-oxoheptanoate (non-preferred name)
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O)O
InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1
BBRBUTFBTUFFBU-LHACABTQSA-N
CSID:4445393, http://www.chemspider.com/Chemical-Structure.4445393.html (accessed 10:19, Apr 26, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.17 (Adapted Stein & Brown method) Melting Pt (deg C): 215.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-013 (Modified Grain method) Subcooled liquid VP: 1.71E-011 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): 9.185 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.351E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -12.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1658 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0054 (weeks ) Biowin4 (Primary Survey Model) : 3.9679 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8063 Biowin6 (MITI Non-Linear Model): 0.6045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3133 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.28E-009 Pa (1.71E-011 mm Hg) Log Koa (Koawin est ): 15.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+003 Octanol/air (Koa) model: 1.19E+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 = 115.5702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 123.1702 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.111 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.042 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 12.77 Log Koc: 1.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.516 (BCF = 32.79) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 3.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.097E+011 hours (1.291E+010 days) Half-Life from Model Lake : 3.379E+012 hours (1.408E+011 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.00476 1.08 1000 Water 17.5 360 1000 Soil 82.2 720 1000 Sediment 0.235 3.24e+003 0 Persistence Time: 749 hr
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