Try beta.chemspider
- 2 of 2 defined stereocentres
(8alpha)-6,8-Dimethyl-9,10-didehydroergolin-8-ol
C[C@]1(CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C)O
InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1
BGVUWLLRNRBDAY-ZBFHGGJFSA-N
CSID:9657036, http://www.chemspider.com/Chemical-Structure.9657036.html (accessed 01:13, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.37 (Adapted Stein & Brown method) Melting Pt (deg C): 170.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-009 (Modified Grain method) Subcooled liquid VP: 9.81E-008 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): 778.2 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3058.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -12.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2919 Biowin2 (Non-Linear Model) : 0.0185 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0954 (months ) Biowin4 (Primary Survey Model) : 2.9708 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0454 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3897 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): 1.31E-005 Pa (9.81E-008 mm Hg) Log Koa (Koawin est ): 14.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.229 Octanol/air (Koa) model: 40.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 411.1696 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.730 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3498 Log Koc: 3.544 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 = 0.523 (BCF = 3.337) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 5.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.621E+011 hours (6.754E+009 days) Half-Life from Model Lake : 1.768E+012 hours (7.368E+010 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 5.89e-007 0.477 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.55e+003 hr
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