Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl (2S)-2-{[(1Z)-3-{[2-(ethylamino)-2-oxoethyl]amino}-3-oxo-1-phenyl-1-propen-2-yl]carbamoyl}-1-pyrrolidinecarboxylate
CCNC(=O)CNC(=O)/C(=C/c1ccccc1)/NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C
InChI=1S/C23H32N4O5/c1-5-24-19(28)15-25-20(29)17(14-16-10-7-6-8-11-16)26-21(30)18-12-9-13-27(18)22(31)32-23(2,3)4/h6-8,10-11,14,18H,5,9,12-13,15H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/b17-14-/t18-/m0/s1
YVPSQTILRMLJPC-DNKLCNGGSA-N
CSID:4952729, http://www.chemspider.com/Chemical-Structure.4952729.html (accessed 13:25, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.12 (Adapted Stein & Brown method) Melting Pt (deg C): 308.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 37.06 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.132e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -18.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1901 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8174 (months ) Biowin4 (Primary Survey Model) : 3.8678 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0131 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1212 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 20.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 4.71E+007 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 = 64.5292 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.989 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.428E+005 Log Koc: 5.385 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.399E-018 L/mol-sec Kb Half-Life at pH 8: 1.570E+016 years Kb Half-Life at pH 7: 1.570E+017 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.778 (BCF = 5.992) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.06E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.165E+017 hours (4.852E+015 days) Half-Life from Model Lake : 1.27E+018 hours (5.293E+016 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.39e-006 3.05 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight