Try beta.chemspider
- 1 of 2 defined stereocentres
N,N'-Dioctanoyl-L-cystine
CCCCCCCC(=O)N[C@@H](CSSCC(C(=O)O)NC(=O)CCCCCCC)C(=O)O
InChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18?/m0/s1
IEXQFIQEVJTLIE-ZENAZSQFSA-N
CSID:149125, http://www.chemspider.com/Chemical-Structure.149125.html (accessed 04:43, Apr 25, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.30 (Adapted Stein & Brown method) Melting Pt (deg C): 326.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-014 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): 0.168 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -16.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2955 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3279 (days-weeks ) Biowin4 (Primary Survey Model) : 4.8570 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4533 Biowin6 (MITI Non-Linear Model): 0.1413 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6886 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): 1.43E-012 Pa (1.07E-014 mm Hg) Log Koa (Koawin est ): 21.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+006 Octanol/air (Koa) model: 4.92E+008 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 = 291.4312 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.425 Min 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 : 1.388E+005 Log Koc: 5.142 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: 4.31 (estimated) Volatilization from Water: Henry LC: 2.49E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.219E+015 hours (2.175E+014 days) Half-Life from Model Lake : 5.694E+016 hours (2.372E+015 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.00158 0.881 1000 Water 17.6 208 1000 Soil 79.6 416 1000 Sediment 2.79 1.87e+003 0 Persistence Time: 473 hr
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