Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3aS,4Z,8R,8aS,9R,10S,12aS)-9,10-Diacetoxy-1,5,8a,12-tetramethyl-2-oxo-2,3a,6,7,8,8a,9,10,12a,13-decahydrobenzo[4,5]cyclodeca[1,2-b]furan-8-yl propionate
CCC(=O)O[C@@H]1CC/C(=C\[C@H]2C(=C(C(=O)O2)C)C[C@@H]3[C@@]1([C@H]([C@H](C=C3C)OC(=O)C)OC(=O)C)C)/C
InChI=1S/C27H36O8/c1-8-24(30)35-23-10-9-14(2)11-21-19(16(4)26(31)34-21)13-20-15(3)12-22(32-17(5)28)25(27(20,23)7)33-18(6)29/h11-12,20-23,25H,8-10,13H2,1-7H3/b14-11-/t20-,21-,22-,23+,25-,27-/m0/s1
BHWDNTPSMMOPFL-KUXHWVNRSA-N
CSID:10478045, http://www.chemspider.com/Chemical-Structure.10478045.html (accessed 16:55, May 21, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.11 (Adapted Stein & Brown method) Melting Pt (deg C): 214.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-011 (Modified Grain method) Subcooled liquid VP: 1.95E-009 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): 0.1182 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.001E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -9.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0277 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4682 (weeks-months) Biowin4 (Primary Survey Model) : 3.9052 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8872 Biowin6 (MITI Non-Linear Model): 0.3295 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3484 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): 2.6E-007 Pa (1.95E-009 mm Hg) Log Koa (Koawin est ): 13.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 8.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.2587 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.546 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 134.059372 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.310 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.164E+006 Log Koc: 6.713 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 = 2.776 (BCF = 597.5) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.34E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.531E+007 hours (2.304E+006 days) Half-Life from Model Lake : 6.033E+008 hours (2.514E+007 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.00648 0.173 1000 Water 14.9 900 1000 Soil 73.7 1.8e+003 1000 Sediment 11.4 8.1e+003 0 Persistence Time: 1.22e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight