Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2-({[2-(3,4-Dimethoxyphenyl)ethyl]carbamoyl}amino)-4-methylpentanoate
CC(C)C[C@@H](C(=O)[O-])NC(=O)NCCc1ccc(c(c1)OC)OC
InChI=1S/C17H26N2O5/c1-11(2)9-13(16(20)21)19-17(22)18-8-7-12-5-6-14(23-3)15(10-12)24-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,20,21)(H2,18,19,22)/p-1/t13-/m0/s1
COWDUDUUKGMYOB-ZDUSSCGKSA-M
CSID:1391143, http://www.chemspider.com/Chemical-Structure.1391143.html (accessed 07:05, Jun 17, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.32 (Adapted Stein & Brown method) Melting Pt (deg C): 208.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-010 (Modified Grain method) Subcooled liquid VP: 4.55E-008 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): 35.18 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 278.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Ureas(substituted)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.506E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -13.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9776 Biowin2 (Non-Linear Model) : 0.9805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6249 (weeks-months) Biowin4 (Primary Survey Model) : 3.8308 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2451 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3728 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): 6.07E-006 Pa (4.55E-008 mm Hg) Log Koa (Koawin est ): 16.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.495 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.7306 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 287.9 Log Koc: 2.459 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 = 0.500 (BCF = 3.162) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 3.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.543E+012 hours (1.476E+011 days) Half-Life from Model Lake : 3.865E+013 hours (1.61E+012 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 6.72e-008 3.79 1000 Water 14.3 900 1000 Soil 85.5 1.8e+003 1000 Sediment 0.176 8.1e+003 0 Persistence Time: 1.72e+003 hr
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