- 2 of 3 defined stereocentres
(8beta,10xi)-6-Methyl-8-(1H-1,2,4-triazol-1-ylmethyl)ergoline
CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4c3c2ccc4)Cn5cncn5
InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1
AIBHLZVVPXCTKY-XURPUJGUSA-N
CSID:2325213, http://www.chemspider.com/Chemical-Structure.2325213.html (accessed 15:52, Apr 19, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.05 (Adapted Stein & Brown method) Melting Pt (deg C): 195.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-009 (Modified Grain method) Subcooled liquid VP: 2.33E-007 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): 206.7 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 156.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.358E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -11.233 (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) : 0.5053 Biowin2 (Non-Linear Model) : 0.0813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1154 (months ) Biowin4 (Primary Survey Model) : 2.9792 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1892 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2292 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): 3.11E-005 Pa (2.33E-007 mm Hg) Log Koa (Koawin est ): 13.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0966 Octanol/air (Koa) model: 3.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.777 Mackay model : 0.885 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.6004 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.401 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.801E+006 Log Koc: 6.255 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 = 0.768 (BCF = 5.867) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.178E+009 hours (2.991E+008 days) Half-Life from Model Lake : 7.831E+010 hours (3.263E+009 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 6.41e-006 0.813 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight