N~5~-Carbamoylornithinamide
C(CC(C(=O)N)N)CNC(=O)N
InChI=1S/C6H14N4O2/c7-4(5(8)11)2-1-3-10-6(9)12/h4H,1-3,7H2,(H2,8,11)(H3,9,10,12)
GFAXSDSHYATBAW-UHFFFAOYSA-N
CSID:10132526, http://www.chemspider.com/Chemical-Structure.10132526.html (accessed 20:16, Dec 7, 2023)
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) = -2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.44 (Adapted Stein & Brown method) Melting Pt (deg C): 163.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-007 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 6.483e+005 log Kow used: -2.76 (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 Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.76 (KowWin est) Log Kaw used: -16.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0286 Biowin2 (Non-Linear Model) : 0.9871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7844 (weeks ) Biowin4 (Primary Survey Model) : 3.8451 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4514 Biowin6 (MITI Non-Linear Model): 0.3289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3576 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): 0.00143 Pa (1.07E-005 mm Hg) Log Koa (Koawin est ): 13.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0021 Octanol/air (Koa) model: 17.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0706 Mackay model : 0.144 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2474 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.457 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.51 Log Koc: 1.586 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: -2.76 (estimated) Volatilization from Water: Henry LC: 5.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.323E+015 hours (5.513E+013 days) Half-Life from Model Lake : 1.443E+016 hours (6.015E+014 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 1.51e-011 4.91 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