Try beta.chemspider
1-Cyclopropyl-N-(2-fluorophenyl)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CC1=C(C(NC(=O)N1C2CC2)c3cccc(c3)C(F)(F)F)C(=O)Nc4ccccc4F
InChI=1S/C22H19F4N3O2/c1-12-18(20(30)27-17-8-3-2-7-16(17)23)19(28-21(31)29(12)15-9-10-15)13-5-4-6-14(11-13)22(24,25)26/h2-8,11,15,19H,9-10H2,1H3,(H,27,30)(H,28,31)
QDRULSMKNNSEHY-UHFFFAOYSA-N
CSID:11165076, http://www.chemspider.com/Chemical-Structure.11165076.html (accessed 15:51, May 1, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.78 (Adapted Stein & Brown method) Melting Pt (deg C): 250.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.27E-013 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 1.44 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2616 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.275E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -14.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5790 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2673 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1669 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2728 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7423 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 17.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 1.45E+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 = 46.5858 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.755 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 6.91E+004 Log Koc: 4.839 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 = 2.113 (BCF = 129.6) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.589E+012 hours (2.745E+011 days) Half-Life from Model Lake : 7.188E+013 hours (2.995E+012 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 2.09e-006 2.22 1000 Water 4.51 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.745 3.89e+004 0 Persistence Time: 7.78e+003 hr
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