Try beta.chemspider
- Charge
2,4-Diamino-4-oxobutanoate
C(C(C(=O)[O-])N)C(=O)N
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1
DCXYFEDJOCDNAF-UHFFFAOYSA-M
CSID:4574298, http://www.chemspider.com/Chemical-Structure.4574298.html (accessed 09:24, Apr 24, 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) = -4.99 Log Kow (Exper. database match) = -3.82 Exper. Ref: Chmelik,J et al. (1991) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.75 (Adapted Stein & Brown method) Melting Pt (deg C): 278.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method) MP (exp database): 234-235 deg C Subcooled liquid VP: 3.03E-005 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): 6.877e+004 log Kow used: -3.82 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.94e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 1.76e+004 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 29400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 17600.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.297E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.82 (exp database) Log Kaw used: -14.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1213 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2420 (weeks ) Biowin4 (Primary Survey Model) : 4.2914 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6589 Biowin6 (MITI Non-Linear Model): 0.6851 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4924 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00404 Pa (3.03E-005 mm Hg) Log Koa (Koawin est ): 10.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000743 Octanol/air (Koa) model: 0.004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0261 Mackay model : 0.0561 Octanol/air (Koa) model: 0.242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1545 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.211 Log Koc: 0.083 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: -3.82 (expkow database) Volatilization from Water: Henry LC: 2.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.965E+012 hours (1.235E+011 days) Half-Life from Model Lake : 3.234E+013 hours (1.348E+012 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 5.44e-009 3.33 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight