Try beta.chemspider
- 9 of 9 defined stereocentres
4-{[(3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-6a-Isopropyl-8b-methyl-1-oxo-1,3,3b,4,4a,6,6a,7a,7b,8b,9,10-dodecahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-6-yl]oxy}-4-oxobutanoic acid
CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OC(=O)CCC(=O)O)O7)COC6=O)C
InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26)/t13-,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
HROMYAWHLUOUPY-AHCCQAQQSA-N
CSID:5293719, http://www.chemspider.com/Chemical-Structure.5293719.html (accessed 01:49, Apr 27, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.03 (Adapted Stein & Brown method) Melting Pt (deg C): 242.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-012 (Modified Grain method) Subcooled liquid VP: 5.97E-010 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): 2953 log Kow used: 0.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 314.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Diepoxides-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.335E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8284 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9521 (months ) Biowin4 (Primary Survey Model) : 3.3839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6762 Biowin6 (MITI Non-Linear Model): 0.0870 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3775 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): 7.96E-008 Pa (5.97E-010 mm Hg) Log Koa (Koawin est ): 17.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.7 Octanol/air (Koa) model: 2.81E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4767 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.330 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.04 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.369E+015 hours (2.237E+014 days) Half-Life from Model Lake : 5.857E+016 hours (2.441E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.52e-009 0.471 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight