Try beta.chemspider
1-Benzothiophen-4-yl methylcarbamate
CNC(=O)Oc1cccc2c1ccs2
InChI=1S/C10H9NO2S/c1-11-10(12)13-8-3-2-4-9-7(8)5-6-14-9/h2-6H,1H3,(H,11,12)
BOTUVXISJHKZKJ-UHFFFAOYSA-N
CSID:13496, http://www.chemspider.com/Chemical-Structure.13496.html (accessed 11:02, Jun 2, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.74 (Adapted Stein & Brown method) Melting Pt (deg C): 104.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-005 (Modified Grain method) Subcooled liquid VP: 0.00032 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): 564.6 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 531.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.550E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -7.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7284 Biowin2 (Non-Linear Model) : 0.7456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6945 (weeks-months) Biowin4 (Primary Survey Model) : 3.7424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0936 Biowin6 (MITI Non-Linear Model): 0.0818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2794 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): 0.0427 Pa (0.00032 mm Hg) Log Koa (Koawin est ): 9.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-005 Octanol/air (Koa) model: 0.000522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00253 Mackay model : 0.00559 Octanol/air (Koa) model: 0.0401 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6601 E-12 cm3/molecule-sec Half-Life = 0.309 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.1 Log Koc: 2.117 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.680E+000 L/mol-sec Kb Half-Life at pH 8: 1.714 days Kb Half-Life at pH 7: 17.143 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.970 (BCF = 9.329) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.958E+005 hours (2.066E+004 days) Half-Life from Model Lake : 5.409E+006 hours (2.254E+005 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.0148 7.41 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0983 8.1e+003 0 Persistence Time: 1.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight