Try beta.chemspider
2-Methoxyethyl 4-(3,5-difluorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CC1=C(C(n2c3ccccc3nc2N1)c4cc(cc(c4)F)F)C(=O)OCCOC
InChI=1S/C21H19F2N3O3/c1-12-18(20(27)29-8-7-28-2)19(13-9-14(22)11-15(23)10-13)26-17-6-4-3-5-16(17)25-21(26)24-12/h3-6,9-11,19H,7-8H2,1-2H3,(H,24,25)
VEEQSDYGUGYZSI-UHFFFAOYSA-N
CSID:12264247, http://www.chemspider.com/Chemical-Structure.12264247.html (accessed 03:03, Apr 24, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.00 (Adapted Stein & Brown method) Melting Pt (deg C): 229.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-011 (Modified Grain method) Subcooled liquid VP: 3.14E-009 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): 1.095 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.455E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -12.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4695 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4993 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1064 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2692 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-007 Pa (3.14E-009 mm Hg) Log Koa (Koawin est ): 16.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17 Octanol/air (Koa) model: 2.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.1099 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.511E+004 Log Koc: 4.400 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.411 (BCF = 257.7) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.271E+010 hours (2.196E+009 days) Half-Life from Model Lake : 5.75E+011 hours (2.396E+010 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 1.6e-005 0.825 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.91 3.89e+004 0 Persistence Time: 8.14e+003 hr
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