- 3 of 3 defined stereocentres
(8beta)-N-[(2S)-1-Hydroxy-2-propanyl]-6-methyl-9,10-didehydroergoline-8-carboximidic acid
C[C@@H](CO)/N=C(/[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C)\O
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
WVVSZNPYNCNODU-XTQGRXLLSA-N
CSID:391970, http://www.chemspider.com/Chemical-Structure.391970.html (accessed 19:29, Jan 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.72 (Adapted Stein & Brown method) Melting Pt (deg C): 235.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-013 (Modified Grain method) MP (exp database): 162 deg C Subcooled liquid VP: 5.9E-012 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): 245.2 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29435 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.034E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.52 (KowWin est) Log Kaw used: -18.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8109 Biowin2 (Non-Linear Model) : 0.6344 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2562 (weeks-months) Biowin4 (Primary Survey Model) : 3.3566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0255 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5910 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): 7.87E-010 Pa (5.9E-012 mm Hg) Log Koa (Koawin est ): 19.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E+003 Octanol/air (Koa) model: 7.8E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 432.7827 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.794 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8979 Log Koc: 3.953 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 = 0.500 (BCF = 3.162) log Kow used: 0.52 (estimated) Volatilization from Water: Henry LC: 2.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.142E+017 hours (1.726E+016 days) Half-Life from Model Lake : 4.518E+018 hours (1.883E+017 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.12e-009 0.204 1000 Water 44.3 900 1000 Soil 55.6 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 1e+003 hr
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