Try beta.chemspider
1-(4-Ethoxyphenyl)thiourea
CCOc1ccc(cc1)NC(=S)N
InChI=1S/C9H12N2OS/c1-2-12-8-5-3-7(4-6-8)11-9(10)13/h3-6H,2H2,1H3,(H3,10,11,13)
QGLYTNIXHPCRCF-UHFFFAOYSA-N
CSID:745971, http://www.chemspider.com/Chemical-Structure.745971.html (accessed 20:43, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.72 (Adapted Stein & Brown method) Melting Pt (deg C): 104.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.06E-005 (Modified Grain method) Subcooled liquid VP: 0.000549 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): 2.327e+004 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.005E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -6.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9962 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months) Biowin4 (Primary Survey Model) : 3.8471 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5328 Biowin6 (MITI Non-Linear Model): 0.4994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0109 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): 0.0732 Pa (0.000549 mm Hg) Log Koa (Koawin est ): 8.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-005 Octanol/air (Koa) model: 2.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00148 Mackay model : 0.00327 Octanol/air (Koa) model: 0.00232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.0729 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.003 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.72 Log Koc: 1.410 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 = 0.473 (BCF = 2.973) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 6.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.199E+005 hours (4997 days) Half-Life from Model Lake : 1.308E+006 hours (5.451E+004 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0607 4.01 1000 Water 34.3 900 1000 Soil 65.5 1.8e+003 1000 Sediment 0.0877 8.1e+003 0 Persistence Time: 1.03e+003 hr
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