- 3 of 4 defined stereocentres
(8alpha,9beta,10xi)-6,8-Dimethylergolin-9-yl acetate
C[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2[C@H]1OC(=O)C)C
InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15-,17?,18+/m1/s1
GJSSYQDXZLZOLR-VYNPUPGOSA-N
CSID:2299489, http://www.chemspider.com/Chemical-Structure.2299489.html (accessed 16:32, Mar 28, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.34 (Adapted Stein & Brown method) Melting Pt (deg C): 170.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-008 (Modified Grain method) Subcooled liquid VP: 2.24E-006 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): 54.82 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.296 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 : 7.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.071E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -10.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6838 Biowin2 (Non-Linear Model) : 0.8560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2755 (weeks-months) Biowin4 (Primary Survey Model) : 3.2211 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1091 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8922 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): 0.000299 Pa (2.24E-006 mm Hg) Log Koa (Koawin est ): 13.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.01 Octanol/air (Koa) model: 3.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.266 Mackay model : 0.446 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.1689 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.281 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.598E+004 Log Koc: 4.556 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.580E-003 L/mol-sec Kb Half-Life at pH 8: 6.135 years Kb Half-Life at pH 7: 61.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.335 (BCF = 21.65) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+009 hours (5.48E+007 days) Half-Life from Model Lake : 1.435E+010 hours (5.978E+008 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 9.07e-006 0.809 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.69e+003 hr
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