- 7 of 7 defined stereocentres
(3S,5aR,7aR,8R,9R,10aS,10bR)-3-Hydroxy-8-isopropyl-5a,7a-dimethyl-10-oxo-3,4,5,5a,6,7,7a,8,9,10,10a,10b-dodecahydro-2H-1-oxabenzo[cd]cyclopenta[h]azulen-9-yl acetate
CC(C)[C@H]1[C@H](C(=O)[C@H]2[C@@]1(CC[C@@]3(CC[C@@H](C4=C3[C@@H]2OC4)O)C)C)OC(=O)C
InChI=1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17+,19-,20+,21-,22+/m0/s1
NGFGTILXQGWJEE-RTUSAJHPSA-N
CSID:9842696, http://www.chemspider.com/Chemical-Structure.9842696.html (accessed 23:48, Apr 18, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.32 (Adapted Stein & Brown method) Melting Pt (deg C): 190.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.84E-011 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 13.29 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.15 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.295E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -10.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1928 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2120 (months ) Biowin4 (Primary Survey Model) : 3.3241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4636 Biowin6 (MITI Non-Linear Model): 0.0554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1434 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 13.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 13.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.9926 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.97 Log Koc: 1.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.021 (BCF = 104.9) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+008 hours (3.074E+007 days) Half-Life from Model Lake : 8.048E+009 hours (3.353E+008 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.00152 0.414 1000 Water 9.8 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.91 1.3e+004 0 Persistence Time: 2.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight