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1-(2-Hydroxypropyl)-3-phenylthiourea
CC(CNC(=S)Nc1ccccc1)O
InChI=1S/C10H14N2OS/c1-8(13)7-11-10(14)12-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3,(H2,11,12,14)
PPGYUMGMHBORBV-UHFFFAOYSA-N
CSID:2040087, http://www.chemspider.com/Chemical-Structure.2040087.html (accessed 00:41, Apr 26, 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) = 0.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.28 (Adapted Stein & Brown method) Melting Pt (deg C): 113.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-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): 7.247e+004 log Kow used: 0.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1320.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.978E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.86 (KowWin est) Log Kaw used: -9.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1444 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8622 (weeks ) Biowin4 (Primary Survey Model) : 3.8841 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4145 Biowin6 (MITI Non-Linear Model): 0.3306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0774 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 10.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 0.00354 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.221 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0010 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.86 (estimated) Volatilization from Water: Henry LC: 1.23E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.903E+007 hours (2.876E+006 days) Half-Life from Model Lake : 7.53E+008 hours (3.138E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000321 2.05 1000 Water 35.6 360 1000 Soil 64.3 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 602 hr
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