Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-1-{(2R)-2-[3-Chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetyl}-N-[4-(N'-methoxycarbamimidoyl)benzyl]-2-azetidinecarboxamide
CO/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](c3cc(cc(c3)Cl)OC(F)F)O)\N
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
XSNMGLZVFNDDPW-ZWKOTPCHSA-N
CSID:8136812, http://www.chemspider.com/Chemical-Structure.8136812.html (accessed 21:06, 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.79 (Adapted Stein & Brown method) Melting Pt (deg C): 285.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-018 (Modified Grain method) Subcooled liquid VP: 2.48E-015 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): 39.94 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3726.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.304E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -17.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0395 Biowin2 (Non-Linear Model) : 0.9362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8879 (months ) Biowin4 (Primary Survey Model) : 3.5829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1219 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4794 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): 3.31E-013 Pa (2.48E-015 mm Hg) Log Koa (Koawin est ): 18.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+006 Octanol/air (Koa) model: 1.45E+006 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 = 55.5202 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.312 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 : 8.904E+004 Log Koc: 4.950 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 = -0.202 (BCF = 0.6283) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 1.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+016 hours (4.248E+014 days) Half-Life from Model Lake : 1.112E+017 hours (4.635E+015 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000864 4.62 1000 Water 34.9 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.48e+003 hr
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