Try beta.chemspider
- 1 of 1 defined stereocentres
2-[(4S)-4-(2,5-Difluorophenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
O=C(Nc1cc2c(cc1)CCC2)CN4C(=O)[C@](c3cc(F)ccc3F)(NC4=O)C
InChI=1S/C21H19F2N3O3/c1-21(16-10-14(22)6-8-17(16)23)19(28)26(20(29)25-21)11-18(27)24-15-7-5-12-3-2-4-13(12)9-15/h5-10H,2-4,11H2,1H3,(H,24,27)(H,25,29)/t21-/m0/s1
CQLYEIBPDIETFE-NRFANRHFSA-N
CSID:5879527, http://www.chemspider.com/Chemical-Structure.5879527.html (accessed 00:12, Jun 17, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.60 (Adapted Stein & Brown method) Melting Pt (deg C): 278.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-014 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 4.967 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.069E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -12.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.831 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0364 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2363 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3504 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0948 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9865 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): 8.45E-010 Pa (6.34E-012 mm Hg) Log Koa (Koawin est ): 15.831 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+003 Octanol/air (Koa) model: 1.66E+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 = 176.9335 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.203750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.353 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 : 6.507E+004 Log Koc: 4.813 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 = 1.819 (BCF = 65.9) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 6.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.741E+011 hours (7.255E+009 days) Half-Life from Model Lake : 1.899E+012 hours (7.915E+010 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.00271 1.01 1000 Water 6.13 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.353 3.89e+004 0 Persistence Time: 6.05e+003 hr
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