Try beta.chemspider
N-[(2-Furylmethyl)carbamothioyl]-2-furamide
c1cc(oc1)CNC(=S)NC(=O)c2ccco2
InChI=1S/C11H10N2O3S/c14-10(9-4-2-6-16-9)13-11(17)12-7-8-3-1-5-15-8/h1-6H,7H2,(H2,12,13,14,17)
KLCUTYGLJDBNKU-UHFFFAOYSA-N
CSID:611964, http://www.chemspider.com/Chemical-Structure.611964.html (accessed 04:09, Jul 6, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.37 (Adapted Stein & Brown method) Melting Pt (deg C): 176.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.35E-008 (Modified Grain method) Subcooled liquid VP: 2.36E-006 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): 593 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.526E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -9.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0487 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5377 (weeks-months) Biowin4 (Primary Survey Model) : 3.8975 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2144 Biowin6 (MITI Non-Linear Model): 0.0886 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8796 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): 0.000315 Pa (2.36E-006 mm Hg) Log Koa (Koawin est ): 11.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00953 Octanol/air (Koa) model: 0.0249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.256 Mackay model : 0.433 Octanol/air (Koa) model: 0.666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 214.7420 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.598 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 387.1 Log Koc: 2.588 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 = 0.742 (BCF = 5.521) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.174E+007 hours (2.156E+006 days) Half-Life from Model Lake : 5.645E+008 hours (2.352E+007 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.000261 1.2 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight