- 2 of 3 defined stereocentres
(8beta,10xi)-8-(Bromomethyl)-6-methylergoline
CN1C[C@@H](CC2[C@H]1Cc3c[nH]c4c3c2ccc4)CBr
InChI=1S/C16H19BrN2/c1-19-9-10(7-17)5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)19/h2-4,8,10,13,15,18H,5-7,9H2,1H3/t10-,13?,15+/m0/s1
NRNPZUVPUBSFMI-NXGPAIQASA-N
CSID:130980, http://www.chemspider.com/Chemical-Structure.130980.html (accessed 03:21, Apr 20, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.94 (Adapted Stein & Brown method) Melting Pt (deg C): 166.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 11.43 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.667E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -8.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4535 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1181 (months ) Biowin4 (Primary Survey Model) : 2.9975 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1441 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6793 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): 0.000479 Pa (3.59E-006 mm Hg) Log Koa (Koawin est ): 12.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00627 Octanol/air (Koa) model: 0.322 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.334 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.4132 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.650 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.523E+005 Log Koc: 5.183 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 = 1.839 (BCF = 69.01) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 3.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.812E+007 hours (1.172E+006 days) Half-Life from Model Lake : 3.068E+008 hours (1.278E+007 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.000232 0.822 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.504 1.3e+004 0 Persistence Time: 2.76e+003 hr
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