Try beta.chemspider
- 3 of 3 defined stereocentres
(8beta)-2-Bromo-6,8-dimethylergoline
Brc2c4c1c(cccc1n2)[C@@H]3[C@H](N(C[C@@H](C3)C)C)C4
InChI=1S/C16H19BrN2/c1-9-6-11-10-4-3-5-13-15(10)12(16(17)18-13)7-14(11)19(2)8-9/h3-5,9,11,14,18H,6-8H2,1-2H3/t9-,11-,14-/m1/s1
FPGWUIMYQFVIIY-GLXFQSAKSA-N
CSID:8511518, http://www.chemspider.com/Chemical-Structure.8511518.html (accessed 19:21, Apr 29, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.54 (Adapted Stein & Brown method) Melting Pt (deg C): 161.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-005 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): 385.9 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.096E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1651 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0580 (months ) Biowin4 (Primary Survey Model) : 2.9576 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2836 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9654 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.2083 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.307E+004 Log Koc: 4.116 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 = 1.462 (BCF = 28.95) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 6.1E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.716E+006 hours (7.151E+004 days) Half-Life from Model Lake : 1.872E+007 hours (7.801E+005 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00314 1.1 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.199 1.3e+004 0 Persistence Time: 2.42e+003 hr
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