Try beta.chemspider
- 2 of 2 defined stereocentres
(8beta)-N,N-Diethyl-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C
InChI=1S/C21H27N3O/c1-5-24(6-2)21(25)15-10-17-16-8-7-9-18-20(16)14(12-22(18)3)11-19(17)23(4)13-15/h7-10,12,15,19H,5-6,11,13H2,1-4H3/t15-,19-/m1/s1
VQZYKSWQIQANKB-DNVCBOLYSA-N
CSID:144824, http://www.chemspider.com/Chemical-Structure.144824.html (accessed 21:49, Jun 15, 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): 473.76 (Adapted Stein & Brown method) Melting Pt (deg C): 200.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-009 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 2.27 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.826 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.462E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -12.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6464 Biowin2 (Non-Linear Model) : 0.3235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0695 (months ) Biowin4 (Primary Survey Model) : 3.2098 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1216 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6911 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): 1.68E-005 Pa (1.26E-007 mm Hg) Log Koa (Koawin est ): 15.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.179 Octanol/air (Koa) model: 1.19E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.866 Mackay model : 0.935 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 436.3005 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.651 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.943E+005 Log Koc: 5.596 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 = 1.465 (BCF = 29.19) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 3.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.289E+011 hours (1.37E+010 days) Half-Life from Model Lake : 3.588E+012 hours (1.495E+011 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 1.79e-007 0.203 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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