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1,13-Tridecanediyl bis(phenylcarbamate)
c1ccc(cc1)NC(=O)OCCCCCCCCCCCCCOC(=O)Nc2ccccc2
InChI=1S/C27H38N2O4/c30-26(28-24-18-12-10-13-19-24)32-22-16-8-6-4-2-1-3-5-7-9-17-23-33-27(31)29-25-20-14-11-15-21-25/h10-15,18-21H,1-9,16-17,22-23H2,(H,28,30)(H,29,31)
XLBZKUFYISYSFE-UHFFFAOYSA-N
CSID:2368990, http://www.chemspider.com/Chemical-Structure.2368990.html (accessed 03:11, Apr 24, 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.67 (Adapted Stein & Brown method) Melting Pt (deg C): 205.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-011 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 6.768e-005 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2001e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.371E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -7.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9464 Biowin2 (Non-Linear Model) : 0.8975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1451 (months ) Biowin4 (Primary Survey Model) : 3.5889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0027 Biowin6 (MITI Non-Linear Model): 0.0485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6560 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): 9.17E-007 Pa (6.88E-009 mm Hg) Log Koa (Koawin est ): 16.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27 Octanol/air (Koa) model: 7.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8881 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.692E+006 Log Koc: 6.430 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.336E-005 L/mol-sec Kb Half-Life at pH 8: 658.358 years Kb Half-Life at pH 7: 6583.576 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.167 (BCF = 14.7) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 3.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.066E+006 hours (1.694E+005 days) Half-Life from Model Lake : 4.436E+007 hours (1.848E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0173 2.29 1000 Water 1.34 1.44e+003 1000 Soil 32.7 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.98e+003 hr
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