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Octyl N~5~-(diaminomethylene)ornithinate
O=C(OCCCCCCCC)C(N)CCC/N=C(\N)N
InChI=1S/C14H30N4O2/c1-2-3-4-5-6-7-11-20-13(19)12(15)9-8-10-18-14(16)17/h12H,2-11,15H2,1H3,(H4,16,17,18)
HMDUQDMYHUOZDP-UHFFFAOYSA-N
CSID:8014560, http://www.chemspider.com/Chemical-Structure.8014560.html (accessed 17:55, Apr 23, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.90 (Adapted Stein & Brown method) Melting Pt (deg C): 144.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-007 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 406.7 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.386E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -12.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0476 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0292 (weeks ) Biowin4 (Primary Survey Model) : 3.9758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6810 Biowin6 (MITI Non-Linear Model): 0.6532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8820 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): 0.00195 Pa (1.46E-005 mm Hg) Log Koa (Koawin est ): 14.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00154 Octanol/air (Koa) model: 95.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0527 Mackay model : 0.11 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.0738 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.079E+004 Log Koc: 4.033 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.196E-004 L/mol-sec Kb Half-Life at pH 8: 35.448 years Kb Half-Life at pH 7: 354.480 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.705 (BCF = 5.074) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 4.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.321E+011 hours (9.669E+009 days) Half-Life from Model Lake : 2.531E+012 hours (1.055E+011 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 9e-008 3.05 1000 Water 24.8 360 1000 Soil 75.1 720 1000 Sediment 0.0741 3.24e+003 0 Persistence Time: 690 hr
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