2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl {[(dibutylamino)sulfanyl]methyl}carbamate
CCCCN(CCCC)SCNC(=O)Oc1cccc2CC(C)(C)Oc12
InChI=1S/C20H32N2O3S/c1-5-7-12-22(13-8-6-2)26-15-21-19(23)24-17-11-9-10-16-14-20(3,4)25-18(16)17/h9-11H,5-8,12-15H2,1-4H3,(H,21,23)
FABFUHUAVHHSSM-UHFFFAOYSA-N
CSID:10443600, http://www.chemspider.com/Chemical-Structure.10443600.html (accessed 19:06, Apr 19, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.93 (Adapted Stein & Brown method) Melting Pt (deg C): 184.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-009 (Modified Grain method) Subcooled liquid VP: 4.4E-007 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): 0.6604 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.135E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -6.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8654 Biowin2 (Non-Linear Model) : 0.9678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5631 (weeks-months) Biowin4 (Primary Survey Model) : 3.8856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1159 Biowin6 (MITI Non-Linear Model): 0.0474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5000 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): 5.87E-005 Pa (4.4E-007 mm Hg) Log Koa (Koawin est ): 11.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0511 Octanol/air (Koa) model: 0.0499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.649 Mackay model : 0.804 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4528 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.676E+004 Log Koc: 4.224 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.381E+001 L/mol-sec Kb Half-Life at pH 8: 3.578 hours Kb Half-Life at pH 7: 1.491 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.714 (BCF = 517.4) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 3.24E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.525E+005 hours (1.469E+004 days) Half-Life from Model Lake : 3.846E+006 hours (1.602E+005 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0409 2.41 1000 Water 12.5 900 1000 Soil 79.5 1.8e+003 1000 Sediment 7.99 8.1e+003 0 Persistence Time: 1.52e+003 hr
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