Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(2S)-5-[(E)-(amino{[(4-methylphenyl)sulfonyl]amino}methylene)amino]-1-(1-methyl-1H-imidazol-2-yl)-1-oxo-2-pentanyl]carbamate
O=C(c1nccn1C)[C@@H](NC(=O)OC(C)(C)C)CCC/N=C(\N)NS(=O)(=O)c2ccc(cc2)C
InChI=1S/C22H32N6O5S/c1-15-8-10-16(11-9-15)34(31,32)27-20(23)25-12-6-7-17(26-21(30)33-22(2,3)4)18(29)19-24-13-14-28(19)5/h8-11,13-14,17H,6-7,12H2,1-5H3,(H,26,30)(H3,23,25,27)/t17-/m0/s1
QVRHTPKZZZNLTN-KRWDZBQOSA-N
CSID:9974000, http://www.chemspider.com/Chemical-Structure.9974000.html (accessed 14:09, May 12, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.59 (Adapted Stein & Brown method) Melting Pt (deg C): 286.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-015 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 2.021 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 872.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.531E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -19.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4701 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7544 (months ) Biowin4 (Primary Survey Model) : 3.0865 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4215 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2406 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): 2.83E-010 Pa (2.12E-012 mm Hg) Log Koa (Koawin est ): 22.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+004 Octanol/air (Koa) model: 3.72E+009 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 = 78.8440 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.628 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 : 3.195E+004 Log Koc: 4.504 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.801 (BCF = 6.33) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.77E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.342E+017 hours (3.059E+016 days) Half-Life from Model Lake : 8.009E+018 hours (3.337E+017 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 7.82e-009 3.26 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.7e+003 hr
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