- 2 of 3 defined stereocentres
[(8beta,10xi)-2-Chloroergolin-8-yl]acetonitrile
c1cc2c3c(c1)[nH]c(c3C[C@@H]4C2C[C@H](CN4)CC#N)Cl
InChI=1S/C16H16ClN3/c17-16-12-7-14-11(6-9(4-5-18)8-19-14)10-2-1-3-13(20-16)15(10)12/h1-3,9,11,14,19-20H,4,6-8H2/t9-,11?,14-/m1/s1
QSRIXAFISHOVGA-FVNFBUEFSA-N
CSID:168365, http://www.chemspider.com/Chemical-Structure.168365.html (accessed 03:34, Apr 19, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.63 (Adapted Stein & Brown method) Melting Pt (deg C): 181.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-008 (Modified Grain method) Subcooled liquid VP: 1.25E-006 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): 2806 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 730.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.913E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7819 Biowin2 (Non-Linear Model) : 0.8208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1267 (months ) Biowin4 (Primary Survey Model) : 3.1360 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0413 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0981 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): 0.000167 Pa (1.25E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.018 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.394 Mackay model : 0.59 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.1117 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7106 Log Koc: 3.852 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 = 0.622 (BCF = 4.19) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 3.91E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.529E+008 hours (1.054E+007 days) Half-Life from Model Lake : 2.759E+009 hours (1.15E+008 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 6.06e-005 1.15 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight