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- 2 of 2 defined stereocentres
(2R)-1-Cyano-2-butanyl [(1S)-1-(3-{[(4-cyano-3-methoxyphenyl)carbamoyl]amino}phenyl)ethyl]carbamate
N#CC[C@H](OC(=O)N[C@H](c1cccc(c1)NC(=O)Nc2cc(OC)c(C#N)cc2)C)CC
InChI=1S/C23H25N5O4/c1-4-20(10-11-24)32-23(30)26-15(2)16-6-5-7-18(12-16)27-22(29)28-19-9-8-17(14-25)21(13-19)31-3/h5-9,12-13,15,20H,4,10H2,1-3H3,(H,26,30)(H2,27,28,29)/t15-,20+/m0/s1
PJFQWSNOXLEDDZ-MGPUTAFESA-N
CSID:8021551, http://www.chemspider.com/Chemical-Structure.8021551.html (accessed 00:51, Apr 30, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.19 (Adapted Stein & Brown method) Melting Pt (deg C): 269.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-014 (Modified Grain method) Subcooled liquid VP: 1.94E-011 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): 0.7533 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -20.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3657 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9672 (months ) Biowin4 (Primary Survey Model) : 3.3598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1912 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0266 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): 2.59E-009 Pa (1.94E-011 mm Hg) Log Koa (Koawin est ): 24.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+003 Octanol/air (Koa) model: 2.56E+011 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 = 205.4294 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.625 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 : 3.925E+004 Log Koc: 4.594 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.825E-006 L/mol-sec Kb Half-Life at pH 8: 2488.812 years Kb Half-Life at pH 7: 2.489E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.116 (BCF = 130.5) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.07E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+019 hours (4.758E+017 days) Half-Life from Model Lake : 1.246E+020 hours (5.19E+018 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 4.41e-011 1.25 1000 Water 8.94 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.15 1.3e+004 0 Persistence Time: 2.86e+003 hr
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