Try beta.chemspider
N-[2-(Difluoromethoxy)phenyl]-2-{[3-(3,5-dimethylphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
Cc1cc(cc(c1)n2c(=O)c3ccccc3nc2SCC(=O)Nc4ccccc4OC(F)F)C
InChI=1S/C25H21F2N3O3S/c1-15-11-16(2)13-17(12-15)30-23(32)18-7-3-4-8-19(18)29-25(30)34-14-22(31)28-20-9-5-6-10-21(20)33-24(26)27/h3-13,24H,14H2,1-2H3,(H,28,31)
NYDBROPFYAWBRE-UHFFFAOYSA-N
CSID:1791934, http://www.chemspider.com/Chemical-Structure.1791934.html (accessed 20:02, Jul 6, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.34 (Adapted Stein & Brown method) Melting Pt (deg C): 292.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-015 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 0.05915 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.60E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -13.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1799 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8188 (months ) Biowin4 (Primary Survey Model) : 3.5039 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0651 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0548 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): 1.37E-010 Pa (1.03E-012 mm Hg) Log Koa (Koawin est ): 18.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+004 Octanol/air (Koa) model: 6.58E+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 = 104.5299 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.228 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 : 5.514E+005 Log Koc: 5.741 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 = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 7.6E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+012 hours (7.044E+010 days) Half-Life from Model Lake : 1.844E+013 hours (7.684E+011 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.00501 2.46 1000 Water 6.74 1.44e+003 1000 Soil 76 2.88e+003 1000 Sediment 17.3 1.3e+004 0 Persistence Time: 3.23e+003 hr
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