Try beta.chemspider
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-{methyl[(4-oxo-1,4-dihydro-2-quinazolinyl)methyl]amino}-2,5-pyrrolidinedione
CN(Cc1[nH]c(=O)c2ccccc2n1)C3CC(=O)N(C3=O)c4ccc(c(c4)C(F)(F)F)Cl
InChI=1S/C21H16ClF3N4O3/c1-28(10-17-26-15-5-3-2-4-12(15)19(31)27-17)16-9-18(30)29(20(16)32)11-6-7-14(22)13(8-11)21(23,24)25/h2-8,16H,9-10H2,1H3,(H,26,27,31)
BVCXIJMARQVNQU-UHFFFAOYSA-N
CSID:10955321, http://www.chemspider.com/Chemical-Structure.10955321.html (accessed 04:18, Apr 26, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.36 (Adapted Stein & Brown method) Melting Pt (deg C): 326.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-014 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): 8.369 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.033E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -14.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1717 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1434 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6548 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4311 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0111 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): 1.43E-012 Pa (1.07E-014 mm Hg) Log Koa (Koawin est ): 17.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+006 Octanol/air (Koa) model: 3.72E+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 = 49.1394 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.612 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 : 3.416E+004 Log Koc: 4.534 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 = 1.244 (BCF = 17.56) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 5.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.308E+013 hours (9.615E+011 days) Half-Life from Model Lake : 2.517E+014 hours (1.049E+013 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.0225 5.22 1000 Water 12.8 4.32e+003 1000 Soil 87.1 8.64e+003 1000 Sediment 0.123 3.89e+004 0 Persistence Time: 3.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight