Try beta.chemspider
- 3 of 3 defined stereocentres
N,N-Diethyl-N'-[(8alpha)-6-methylergolin-8-yl]sulfuric diamide
CCN(CC)S(=O)(=O)N[C@H]1C[C@@H]2c3cccc4c3c(c[nH]4)C[C@H]2N(C1)C
InChI=1S/C19H28N4O2S/c1-4-23(5-2)26(24,25)21-14-10-16-15-7-6-8-17-19(15)13(11-20-17)9-18(16)22(3)12-14/h6-8,11,14,16,18,20-21H,4-5,9-10,12H2,1-3H3/t14-,16+,18+/m0/s1
YHEIHLVIKSTGJE-YXJHDRRASA-N
CSID:62080, http://www.chemspider.com/Chemical-Structure.62080.html (accessed 05:51, Jun 1, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.31 (Adapted Stein & Brown method) Melting Pt (deg C): 225.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method) Subcooled liquid VP: 5.56E-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): 70.92 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -13.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4724 Biowin2 (Non-Linear Model) : 0.0321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9626 (months ) Biowin4 (Primary Survey Model) : 2.8794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3610 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1715 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): 7.41E-007 Pa (5.56E-009 mm Hg) Log Koa (Koawin est ): 15.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05 Octanol/air (Koa) model: 278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.7442 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.648 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.92E+005 Log Koc: 5.593 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 = 0.813 (BCF = 6.5) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.767E+011 hours (2.403E+010 days) Half-Life from Model Lake : 6.291E+012 hours (2.621E+011 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 3.45e-006 0.722 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight