Try beta.chemspider
- 2 of 4 defined stereocentres
(3alpha,19alpha)-11-Hydroxy-1,2-didehydrocrinan-3-yl acetate
O=C(O[C@H]3\C=C/[C@]45c2c(cc1OCOc1c2)CN(C4C3)CC5O)C
InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16?,17?,18-/m0/s1
NWAYYOQRSAEORM-QGOKIACBSA-N
CSID:8489958, http://www.chemspider.com/Chemical-Structure.8489958.html (accessed 21:32, 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) = -0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.26 (Adapted Stein & Brown method) Melting Pt (deg C): 177.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-010 (Modified Grain method) Subcooled liquid VP: 3.56E-008 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): 2.004e+005 log Kow used: -0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.028E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.45 (KowWin est) Log Kaw used: -14.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3185 Biowin2 (Non-Linear Model) : 0.1663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2356 (months ) Biowin4 (Primary Survey Model) : 3.3555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4837 Biowin6 (MITI Non-Linear Model): 0.0934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0141 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): 4.75E-006 Pa (3.56E-008 mm Hg) Log Koa (Koawin est ): 14.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.632 Octanol/air (Koa) model: 26.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5686 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.74 Log Koc: 1.588 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.45 (estimated) Volatilization from Water: Henry LC: 8.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.32E+013 hours (5.501E+011 days) Half-Life from Model Lake : 1.44E+014 hours (6.001E+012 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 2.91e-008 2.14 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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