Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2S,15S,17R)-3,3,7,17,21-Pentamethyl-4,12,18,26-tetraoxaheptacyclo[15.11.1.0~2,15~.0~5,14~.0~6,11~.0~19,28~.0~20,25~]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
O=C3Oc1cccc(c1C=4OC(C)(C)[C@@H]5[C@H]2C\6=C(/O[C@@](C2)(C)C[C@@H]5C3=4)c7c(cccc7OC/6=O)C)C
InChI=1S/C30H28O6/c1-14-8-6-10-18-20(14)25-22(27(31)33-18)16-12-30(5)13-17(24(16)29(3,4)35-25)23-26(36-30)21-15(2)9-7-11-19(21)34-28(23)32/h6-11,16-17,24H,12-13H2,1-5H3/t16-,17-,24+,30+/m1/s1
KWMLMQWHPIAPEG-RQAHANCUSA-N
CSID:9572464, http://www.chemspider.com/Chemical-Structure.9572464.html (accessed 02:48, Jul 6, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.60 (Adapted Stein & Brown method) Melting Pt (deg C): 280.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99E-015 (Modified Grain method) Subcooled liquid VP: 4.68E-012 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): 0.05462 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.159E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0880 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8175 (months ) Biowin4 (Primary Survey Model) : 3.1431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3065 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6797 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): 6.24E-010 Pa (4.68E-012 mm Hg) Log Koa (Koawin est ): 14.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.81E+003 Octanol/air (Koa) model: 49.8 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 = 135.8556 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.945 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 136.499985 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.090 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 : 3.61E+004 Log Koc: 4.558 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 = 3.102 (BCF = 1264) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.227E+008 hours (5.114E+006 days) Half-Life from Model Lake : 1.339E+009 hours (5.579E+007 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00408 0.182 1000 Water 9.37 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 25.1 1.3e+004 0 Persistence Time: 2.13e+003 hr
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