N-{[3-(Carboxymethyl)phenyl]carbamoyl}glycyl-N-methyl-N,N~2~-diphenylglycinamide
O=C(O)Cc1cc(ccc1)NC(=O)NCC(=O)N(c2ccccc2)CC(=O)N(c3ccccc3)C
InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
CRUWRCOXWORZBA-UHFFFAOYSA-N
CSID:8023434, http://www.chemspider.com/Chemical-Structure.8023434.html (accessed 10:42, Mar 28, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 726.15 (Adapted Stein & Brown method) Melting Pt (deg C): 318.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-017 (Modified Grain method) Subcooled liquid VP: 3.31E-014 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): 217.7 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0847 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 : 4.26E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.732E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -21.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3255 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3759 (weeks-months) Biowin4 (Primary Survey Model) : 3.9008 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1065 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1619 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): 4.41E-012 Pa (3.31E-014 mm Hg) Log Koa (Koawin est ): 22.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.8E+005 Octanol/air (Koa) model: 8.89E+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 = 104.1107 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 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 : 1.338E+004 Log Koc: 4.126 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: 0.80 (estimated) Volatilization from Water: Henry LC: 4.26E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.994E+020 hours (1.247E+019 days) Half-Life from Model Lake : 3.266E+021 hours (1.361E+020 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 3.89e-009 2.46 1000 Water 42.6 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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