Try beta.chemspider
- 8 of 8 defined stereocentres
(1R)-2-[(13alpha,14beta)-13-Formyl-8-methylpodocarpan-14-yl]-1-[(2R)-2-hydroxy-5-oxo-2,5-dihydro-3-furanyl]ethyl acetate
CC(=O)O[C@H](C[C@@H]1[C@H](CC[C@H]2[C@]1(CC[C@@H]3[C@@]2(CCCC3(C)C)C)C)C=O)C4=CC(=O)O[C@H]4O
InChI=1S/C27H40O6/c1-16(29)32-20(18-13-23(30)33-24(18)31)14-19-17(15-28)7-8-22-26(19,4)12-9-21-25(2,3)10-6-11-27(21,22)5/h13,15,17,19-22,24,31H,6-12,14H2,1-5H3/t17-,19-,20-,21+,22+,24-,26+,27+/m1/s1
QPTVAYUFYIWGFW-QRDIJWGLSA-N
CSID:2338861, http://www.chemspider.com/Chemical-Structure.2338861.html (accessed 04:38, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.90 (Adapted Stein & Brown method) Melting Pt (deg C): 239.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-014 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 0.1636 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.890E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -11.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0076 (months ) Biowin4 (Primary Survey Model) : 3.5069 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0120 Biowin6 (MITI Non-Linear Model): 0.6293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8217 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): 4.39E-010 Pa (3.29E-012 mm Hg) Log Koa (Koawin est ): 16.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E+003 Octanol/air (Koa) model: 7.5E+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 = 98.0369 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 3055 Log Koc: 3.485 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 = 3.269 (BCF = 1859) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+010 hours (4.633E+008 days) Half-Life from Model Lake : 1.213E+011 hours (5.055E+009 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0241 1.54 1000 Water 7.4 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 2.56e+003 hr
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