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1-Methyl-1-phenyl-3-(2-thienylmethyl)thiourea
CN(c1ccccc1)C(=S)NCc2cccs2
InChI=1S/C13H14N2S2/c1-15(11-6-3-2-4-7-11)13(16)14-10-12-8-5-9-17-12/h2-9H,10H2,1H3,(H,14,16)
WNSHHFBRKMQLAR-UHFFFAOYSA-N
CSID:4303567, http://www.chemspider.com/Chemical-Structure.4303567.html (accessed 21:42, Jun 3, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.43 (Adapted Stein & Brown method) Melting Pt (deg C): 140.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-006 (Modified Grain method) Subcooled liquid VP: 2.09E-005 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): 213.7 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.326E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9609 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5871 (weeks-months) Biowin4 (Primary Survey Model) : 3.6795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0686 Biowin6 (MITI Non-Linear Model): 0.0353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3640 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): 0.00279 Pa (2.09E-005 mm Hg) Log Koa (Koawin est ): 8.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.000108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0374 Mackay model : 0.0793 Octanol/air (Koa) model: 0.00856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.1864 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 786.3 Log Koc: 2.896 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 = 1.990 (BCF = 97.62) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5516 hours (229.8 days) Half-Life from Model Lake : 6.031E+004 hours (2513 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0459 1.06 1000 Water 18 900 1000 Soil 80.7 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.07e+003 hr
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