Try beta.chemspider
4-[2,2-Bis(hydroxymethyl)-5-oxo-1-pyrrolidinyl]-3-[(diaminomethylene)amino]benzoic acid
c1cc(c(cc1C(=O)O)N=C(N)N)N2C(=O)CCC2(CO)CO
InChI=1S/C14H18N4O5/c15-13(16)17-9-5-8(12(22)23)1-2-10(9)18-11(21)3-4-14(18,6-19)7-20/h1-2,5,19-20H,3-4,6-7H2,(H,22,23)(H4,15,16,17)
IRNYFKBSAARAHR-UHFFFAOYSA-N
CSID:392422, http://www.chemspider.com/Chemical-Structure.392422.html (accessed 16:17, 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) = -1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.74 (Adapted Stein & Brown method) Melting Pt (deg C): 250.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.94E-016 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 5049 log Kow used: -1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.41E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.149E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.24 (KowWin est) Log Kaw used: -24.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.224 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1146 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months) Biowin4 (Primary Survey Model) : 3.7013 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8097 Biowin6 (MITI Non-Linear Model): 0.6573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0093 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): 1.88E-011 Pa (1.41E-013 mm Hg) Log Koa (Koawin est ): 23.224 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+005 Octanol/air (Koa) model: 4.11E+010 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 = 59.3040 E-12 cm3/molecule-sec Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.164 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 : 10 Log Koc: 1.000 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: -1.24 (estimated) Volatilization from Water: Henry LC: 8.41E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.25E+023 hours (5.208E+021 days) Half-Life from Model Lake : 1.363E+024 hours (5.681E+022 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.26e-012 4.33 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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