Try beta.chemspider
- Double-bond stereo
- 10 of 11 defined stereocentres
(3R,4R,5R,6R,7S,8R,11S,13S,16R,17R,18Z)-16-Ethyl-6-hydroxy-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.0~1,7~.0~3,8~]nonadeca-9,18-dien-4-yl 1H-pyrrole-2-carboxylate
CC[C@@H]1[C@@H](/C=C(\C23[C@@H](C[C@@H](C(=O)O1)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)c5ccc[nH]5)C)O)/C)C
InChI=1S/C28H37NO7/c1-6-20-14(2)12-15(3)28-17(13-21(33-5)27(32)34-20)9-10-18-22(28)23(30)16(4)24(25(18)36-28)35-26(31)19-8-7-11-29-19/h7-12,14,16-18,20-25,29-30H,6,13H2,1-5H3/b15-12-/t14-,16-,17-,18-,20-,21+,22+,23-,24-,25-,28?/m1/s1
URZYTTZFJXYNJG-FHARIZMYSA-N
CSID:4948011, http://www.chemspider.com/Chemical-Structure.4948011.html (accessed 03:59, Jul 4, 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): 626.18 (Adapted Stein & Brown method) Melting Pt (deg C): 271.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-017 (Modified Grain method) Subcooled liquid VP: 2.18E-014 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): 3.653 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.612E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -15.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1381 Biowin2 (Non-Linear Model) : 0.0326 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3060 (weeks-months) Biowin4 (Primary Survey Model) : 3.5414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3838 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1404 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): 2.91E-012 Pa (2.18E-014 mm Hg) Log Koa (Koawin est ): 18.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+006 Octanol/air (Koa) model: 8.36E+005 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 = 205.2304 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 Hrs 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 : 1302 Log Koc: 3.115 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 = 1.369 (BCF = 23.4) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 3.52E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.718E+014 hours (1.549E+013 days) Half-Life from Model Lake : 4.056E+015 hours (1.69E+014 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 0.00201 0.557 1000 Water 15 900 1000 Soil 84.8 1.8e+003 1000 Sediment 0.177 8.1e+003 0 Persistence Time: 1.62e+003 hr
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