Try beta.chemspider
N-{2-[Benzyl(2-thienylmethyl)amino]-2-oxoethyl}-3-chloro-N-cyclohexyl-2,2-dimethylpropanamide
CC(C)(CCl)C(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C3CCCCC3
InChI=1S/C25H33ClN2O2S/c1-25(2,19-26)24(30)28(21-12-7-4-8-13-21)18-23(29)27(17-22-14-9-15-31-22)16-20-10-5-3-6-11-20/h3,5-6,9-11,14-15,21H,4,7-8,12-13,16-19H2,1-2H3
IMCXKKQXICBHAP-UHFFFAOYSA-N
CSID:4395638, http://www.chemspider.com/Chemical-Structure.4395638.html (accessed 08:21, May 29, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.52 (Adapted Stein & Brown method) Melting Pt (deg C): 253.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-013 (Modified Grain method) Subcooled liquid VP: 1.66E-010 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): 0.009181 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30019 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -9.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7811 Biowin2 (Non-Linear Model) : 0.5168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7086 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3442 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1725 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8763 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): 2.21E-008 Pa (1.66E-010 mm Hg) Log Koa (Koawin est ): 15.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 951 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 = 90.6004 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.377E+005 Log Koc: 5.731 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 = 3.935 (BCF = 8604) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 6.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.899E+008 hours (7.913E+006 days) Half-Life from Model Lake : 2.072E+009 hours (8.632E+007 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.0105 2.83 1000 Water 1.46 4.32e+003 1000 Soil 50.8 8.64e+003 1000 Sediment 47.7 3.89e+004 0 Persistence Time: 9.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight