Try beta.chemspider
Ethyl 2-[(adamantan-1-ylcarbonyl)amino]-4-methyl-5-[(2-methylphenyl)carbamoyl]-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)C23CC4CC(C2)CC(C4)C3)C(=O)Nc5ccccc5C)C
InChI=1S/C27H32N2O4S/c1-4-33-25(31)21-16(3)22(23(30)28-20-8-6-5-7-15(20)2)34-24(21)29-26(32)27-12-17-9-18(13-27)11-19(10-17)14-27/h5-8,17-19H,4,9-14H2,1-3H3,(H,28,30)(H,29,32)
CWGXXDMNQFMLEB-UHFFFAOYSA-N
CSID:2157308, http://www.chemspider.com/Chemical-Structure.2157308.html (accessed 06:27, Jul 9, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.76 (Adapted Stein & Brown method) Melting Pt (deg C): 301.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-016 (Modified Grain method) Subcooled liquid VP: 3.14E-013 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): 0.0173 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00069508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.431E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0386 Biowin2 (Non-Linear Model) : 0.9938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8070 (months ) Biowin4 (Primary Survey Model) : 3.5036 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2682 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2426 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): 4.19E-011 Pa (3.14E-013 mm Hg) Log Koa (Koawin est ): 17.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+004 Octanol/air (Koa) model: 1.55E+005 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 = 55.8018 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.300 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 : 1.544E+005 Log Koc: 5.189 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.574 (BCF = 3753) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.301E+010 hours (3.876E+009 days) Half-Life from Model Lake : 1.015E+012 hours (4.228E+010 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.0456 4.6 1000 Water 4.7 1.44e+003 1000 Soil 51 2.88e+003 1000 Sediment 44.2 1.3e+004 0 Persistence Time: 3.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight