- 2 of 2 defined stereocentres
3-[(8alpha)-2-Bromo-6-methyl-9,10-didehydroergolin-8-yl]-1,1-diethylurea
CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c4c(cccc4[nH]c3Br)C2=C1)C
InChI=1S/C20H25BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-9,12,17,23H,4-5,10-11H2,1-3H3,(H,22,26)/t12-,17+/m0/s1
SBHNNNRQZGYOAU-YVEFUNNKSA-N
CSID:64394, http://www.chemspider.com/Chemical-Structure.64394.html (accessed 13:40, Mar 28, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.60 (Adapted Stein & Brown method) Melting Pt (deg C): 227.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-011 (Modified Grain method) Subcooled liquid VP: 4.32E-009 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): 17.8 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4420.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.978E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -14.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4513 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 3.0363 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2951 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3444 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): 5.76E-007 Pa (4.32E-009 mm Hg) Log Koa (Koawin est ): 16.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.21 Octanol/air (Koa) model: 1.05E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 305.7976 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.184 Min Ozone Reaction: OVERALL Ozone Rate Constant = 17.923750 E-17 cm3/molecule-sec Half-Life = 0.064 Days (at 7E11 mol/cm3) Half-Life = 1.534 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.61E+004 Log Koc: 4.935 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 = 1.218 (BCF = 16.54) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 1.76E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.796E+012 hours (2.832E+011 days) Half-Life from Model Lake : 7.414E+013 hours (3.089E+012 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 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 3.15e-007 0.543 1000 Water 14.8 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 0.124 1.3e+004 0 Persistence Time: 2.36e+003 hr
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