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- 3 of 3 defined stereocentres
3-[(8alpha)-1-Allyl-6-methylergolin-8-yl]-1,1-diethylurea
O=C(N(CC)CC)N[C@H]2C[C@@H]3c4cccc1c4c(cn1C\C=C)C[C@H]3N(C2)C
InChI=1S/C23H32N4O/c1-5-11-27-14-16-12-21-19(18-9-8-10-20(27)22(16)18)13-17(15-25(21)4)24-23(28)26(6-2)7-3/h5,8-10,14,17,19,21H,1,6-7,11-13,15H2,2-4H3,(H,24,28)/t17-,19+,21+/m0/s1
MEBZFVRCLVWKFF-FBBABVLZSA-N
CSID:7975801, http://www.chemspider.com/Chemical-Structure.7975801.html (accessed 14:30, May 17, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.65 (Adapted Stein & Brown method) Melting Pt (deg C): 227.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-011 (Modified Grain method) Subcooled liquid VP: 4.3E-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): 0.2676 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.083 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.426E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -13.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4705 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9537 (months ) Biowin4 (Primary Survey Model) : 2.8737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3050 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3661 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): 5.73E-007 Pa (4.3E-009 mm Hg) Log Koa (Koawin est ): 17.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23 Octanol/air (Koa) model: 3.71E+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 = 360.0024 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.392 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 1.477E+006 Log Koc: 6.169 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 = 2.067 (BCF = 116.6) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 6.3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.813E+012 hours (7.554E+010 days) Half-Life from Model Lake : 1.978E+013 hours (8.24E+011 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 9.36e-007 0.692 1000 Water 9.05 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.977 1.3e+004 0 Persistence Time: 2.85e+003 hr
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