- 3 of 3 defined stereocentres
(8beta)-8-(Hydroxymethyl)-6-methylergolin-10-ol
O[C@@]32c4cccc1c4c(cn1)C[C@H]3N(C[C@@H](C2)CO)C
InChI=1S/C16H20N2O2/c1-18-8-10(9-19)6-16(20)12-3-2-4-13-15(12)11(7-17-13)5-14(16)18/h2-4,7,10,14,17,19-20H,5-6,8-9H2,1H3/t10-,14-,16+/m1/s1
QXZUNELTSLFOPJ-HQQWDMGQSA-N
CSID:7981976, http://www.chemspider.com/Chemical-Structure.7981976.html (accessed 12:46, 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) = 0.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.94 (Adapted Stein & Brown method) Melting Pt (deg C): 188.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 6468 log Kow used: 0.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.587E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.39 (KowWin est) Log Kaw used: -13.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4421 Biowin2 (Non-Linear Model) : 0.0427 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2155 (months ) Biowin4 (Primary Survey Model) : 3.0743 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1372 Biowin6 (MITI Non-Linear Model): 0.0229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1585 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 14.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 34.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 375.7024 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.498 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 215.4 Log Koc: 2.333 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: 0.39 (estimated) Volatilization from Water: Henry LC: 4.32E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.237E+012 hours (9.319E+010 days) Half-Life from Model Lake : 2.44E+013 hours (1.017E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 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 2.28e-006 0.683 1000 Water 47.8 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
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