Disulfanediyldi-2,1-ethanediyl bis[(2-propylpentanoyl)carbamate]
O=C(OCCSSCCOC(=O)NC(=O)C(CCC)CCC)NC(=O)C(CCC)CCC
InChI=1S/C22H40N2O6S2/c1-5-9-17(10-6-2)19(25)23-21(27)29-13-15-31-32-16-14-30-22(28)24-20(26)18(11-7-3)12-8-4/h17-18H,5-16H2,1-4H3,(H,23,25,27)(H,24,26,28)
XDLFZMJTHFGGIW-UHFFFAOYSA-N
CSID:9845156, http://www.chemspider.com/Chemical-Structure.9845156.html (accessed 00:44, Apr 20, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 681.59 (Adapted Stein & Brown method) Melting Pt (deg C): 297.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-016 (Modified Grain method) Subcooled liquid VP: 5.18E-013 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): 0.008867 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.004536 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.480E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -13.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5130 Biowin2 (Non-Linear Model) : 0.0182 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1104 (months ) Biowin4 (Primary Survey Model) : 3.1369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2603 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4980 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): 6.91E-011 Pa (5.18E-013 mm Hg) Log Koa (Koawin est ): 19.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34E+004 Octanol/air (Koa) model: 1.23E+007 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 = 286.9388 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.839 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 : 1.357E+005 Log Koc: 5.133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.408E-001 L/mol-sec Kb Half-Life at pH 8: 10.828 days Kb Half-Life at pH 7: 108.281 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.767 (BCF = 584.4) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 3.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.219E+012 hours (1.758E+011 days) Half-Life from Model Lake : 4.603E+013 hours (1.918E+012 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00258 0.895 1000 Water 3.13 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 45.7 1.3e+004 0 Persistence Time: 4.48e+003 hr
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