Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
Methyl (4R,5E,7R,8beta,15R,16R)-4,12-diacetoxy-9-oxo-7,16:8,15-dicycloprosta-5,10-dien-1-oate
O=C(OC)CC[C@@H](OC(=O)C)/C=C/[C@H]2[C@]31C(=O)\C=C/[C@@]3(OC(=O)C)CC[C@@H]1[C@H]2CCCC
InChI=1S/C25H34O7/c1-5-6-7-19-20(10-8-18(31-16(2)26)9-11-23(29)30-4)25-21(19)12-14-24(25,32-17(3)27)15-13-22(25)28/h8,10,13,15,18-21H,5-7,9,11-12,14H2,1-4H3/b10-8+/t18-,19-,20+,21+,24-,25-/m0/s1
GNUQDKRCUAQQRE-RCVMNBAESA-N
CSID:9617079, http://www.chemspider.com/Chemical-Structure.9617079.html (accessed 04:22, Jun 28, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.04 (Adapted Stein & Brown method) Melting Pt (deg C): 186.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-009 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.1009 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023857 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.572E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -10.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8049 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4846 (weeks-months) Biowin4 (Primary Survey Model) : 3.8303 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9674 Biowin6 (MITI Non-Linear Model): 0.7168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7964 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): 1.75E-005 Pa (1.31E-007 mm Hg) Log Koa (Koawin est ): 14.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.172 Octanol/air (Koa) model: 222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.861 Mackay model : 0.932 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.6677 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 132.2677 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.030 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.970 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.023E+004 Log Koc: 4.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.925E-001 L/mol-sec Kb Half-Life at pH 8: 41.670 days Kb Half-Life at pH 7: 1.141 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.079 (BCF = 1199) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 2.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.624E+008 hours (2.343E+007 days) Half-Life from Model Lake : 6.135E+009 hours (2.556E+008 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00013 1.04 1000 Water 8.57 900 1000 Soil 75.3 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 2.18e+003 hr
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