- 2 of 2 defined stereocentres
1-(1-{(2R)-2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]-2-hydroxyethyl}-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)C[C@H]([C@@H]4COc5ccccc5O4)O
InChI=1S/C22H25N3O4/c26-18(21-14-28-19-7-3-4-8-20(19)29-21)13-24-11-9-15(10-12-24)25-17-6-2-1-5-16(17)23-22(25)27/h1-8,15,18,21,26H,9-14H2,(H,23,27)/t18-,21+/m1/s1
ZBPOBVZNVTZLGP-NQIIRXRSSA-N
CSID:13085417, http://www.chemspider.com/Chemical-Structure.13085417.html (accessed 16:15, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.11 Log Kow (Exper. database match) = 3.43 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.02 (Adapted Stein & Brown method) Melting Pt (deg C): 249.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-015 (Modified Grain method) Subcooled liquid VP: 7.21E-013 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): 3.845 log Kow used: 3.43 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.586E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (exp database) Log Kaw used: -17.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7766 Biowin2 (Non-Linear Model) : 0.6867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1142 (months ) Biowin4 (Primary Survey Model) : 3.2729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1904 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1744 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): 9.61E-011 Pa (7.21E-013 mm Hg) Log Koa (Koawin est ): 21.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+004 Octanol/air (Koa) model: 4.2E+008 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 = 189.1522 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.679 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 : 1463 Log Koc: 3.165 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 = 1.291 (BCF = 19.55) log Kow used: 3.43 (expkow database) Volatilization from Water: Henry LC: 3.85E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.024E+016 hours (1.26E+015 days) Half-Life from Model Lake : 3.299E+017 hours (1.375E+016 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 3.86e-007 1.36 1000 Water 9.34 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.673 1.3e+004 0 Persistence Time: 2.81e+003 hr
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