Try beta.chemspider
N-Cyclooctyl-6-(2-furyl)-2-(3-isopropoxypropyl)-3-methyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
CC(C)OCCCN1C(=O)c2ccc(n2CC1(C)C(=O)NC3CCCCCCC3)c4ccco4
InChI=1S/C27H39N3O4/c1-20(2)33-18-10-16-30-25(31)23-15-14-22(24-13-9-17-34-24)29(23)19-27(30,3)26(32)28-21-11-7-5-4-6-8-12-21/h9,13-15,17,20-21H,4-8,10-12,16,18-19H2,1-3H3,(H,28,32)
WTHDRUMOQSYCNG-UHFFFAOYSA-N
CSID:20349488, http://www.chemspider.com/Chemical-Structure.20349488.html (accessed 19:35, Jul 27, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.79 (Adapted Stein & Brown method) Melting Pt (deg C): 283.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-015 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.05404 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.688E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -12.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4130 Biowin2 (Non-Linear Model) : 0.0314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8321 (months ) Biowin4 (Primary Survey Model) : 3.4179 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0525 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6156 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): 4.03E-010 Pa (3.02E-012 mm Hg) Log Koa (Koawin est ): 17.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+003 Octanol/air (Koa) model: 3.19E+004 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 = 274.5053 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.055 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9.917E+004 Log Koc: 4.996 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 = 3.192 (BCF = 1554) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.013E+010 hours (2.506E+009 days) Half-Life from Model Lake : 6.56E+011 hours (2.733E+010 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.0135 0.935 1000 Water 7.78 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 2.54e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight