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N-(Cyclohexylcarbamoyl)-2-{[2-(trifluoromethyl)-4-quinazolinyl]sulfanyl}propanamide
CC(C(=O)NC(=O)NC1CCCCC1)Sc2c3ccccc3nc(n2)C(F)(F)F
InChI=1S/C19H21F3N4O2S/c1-11(15(27)25-18(28)23-12-7-3-2-4-8-12)29-16-13-9-5-6-10-14(13)24-17(26-16)19(20,21)22/h5-6,9-12H,2-4,7-8H2,1H3,(H2,23,25,27,28)
VNCLYPXFCZESEC-UHFFFAOYSA-N
CSID:11025921, http://www.chemspider.com/Chemical-Structure.11025921.html (accessed 23:55, May 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.62 (Adapted Stein & Brown method) Melting Pt (deg C): 264.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-014 (Modified Grain method) Subcooled liquid VP: 3.66E-011 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): 0.3319 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.459E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -12.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0241 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7438 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4108 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3517 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): 4.88E-009 Pa (3.66E-011 mm Hg) Log Koa (Koawin est ): 16.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 615 Octanol/air (Koa) model: 7.76E+003 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 = 31.6723 E-12 cm3/molecule-sec Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.052 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 : 2.551E+004 Log Koc: 4.407 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 = 2.726 (BCF = 532.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.546E+010 hours (2.311E+009 days) Half-Life from Model Lake : 6.05E+011 hours (2.521E+010 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0015 8.1 1000 Water 3.67 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 4.95 3.89e+004 0 Persistence Time: 8.39e+003 hr
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