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1-(2-Furylmethyl)-3-(4-nitrophenyl)thiourea
c1cc(oc1)CNC(=S)Nc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C12H11N3O3S/c16-15(17)10-5-3-9(4-6-10)14-12(19)13-8-11-2-1-7-18-11/h1-7H,8H2,(H2,13,14,19)
LUNVCODEFDWGGZ-UHFFFAOYSA-N
CSID:2171596, http://www.chemspider.com/Chemical-Structure.2171596.html (accessed 00:58, Apr 25, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method) Melting Pt (deg C): 171.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-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): 729.6 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.451E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -8.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5206 Biowin2 (Non-Linear Model) : 0.3216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3626 (weeks-months) Biowin4 (Primary Survey Model) : 3.5447 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1720 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6212 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): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 10.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 0.0202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.618 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.6540 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 715.2 Log Koc: 2.854 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 = 1.081 (BCF = 12.05) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 6.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+007 hours (6.681E+005 days) Half-Life from Model Lake : 1.749E+008 hours (7.289E+006 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.000653 1.45 1000 Water 18.2 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.56e+003 hr
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