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- 1 of 1 defined stereocentres
N~5~-(Diaminomethylene)-N~2~-dodecanoyl-L-ornithine
CCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t15-/m0/s1
XTJKNGLLPGBHHO-HNNXBMFYSA-N
CSID:4954337, http://www.chemspider.com/Chemical-Structure.4954337.html (accessed 06:11, Jun 1, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.45 (Adapted Stein & Brown method) Melting Pt (deg C): 234.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-012 (Modified Grain method) Subcooled liquid VP: 1.8E-009 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): 7.439 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8388.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.293E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -17.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9691 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0201 (weeks ) Biowin4 (Primary Survey Model) : 4.1934 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5515 Biowin6 (MITI Non-Linear Model): 0.4396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2297 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 20.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 1.39E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.8819 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.128E+004 Log Koc: 4.052 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: 3.37 (estimated) Volatilization from Water: Henry LC: 1.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.095E+016 hours (4.561E+014 days) Half-Life from Model Lake : 1.194E+017 hours (4.975E+015 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 1.35e-009 3.38 1000 Water 16.3 360 1000 Soil 83.2 720 1000 Sediment 0.556 3.24e+003 0 Persistence Time: 782 hr
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