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1-(4-Isopropylphenyl)-3-[4-(4-morpholinyl)phenyl]thiourea
CC(C)c1ccc(cc1)NC(=S)Nc2ccc(cc2)N3CCOCC3
InChI=1S/C20H25N3OS/c1-15(2)16-3-5-17(6-4-16)21-20(25)22-18-7-9-19(10-8-18)23-11-13-24-14-12-23/h3-10,15H,11-14H2,1-2H3,(H2,21,22,25)
YRQUGRPVQZYRFW-UHFFFAOYSA-N
CSID:1064271, http://www.chemspider.com/Chemical-Structure.1064271.html (accessed 23:58, Jun 15, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.97 (Adapted Stein & Brown method) Melting Pt (deg C): 201.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 1.11E-007 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): 0.8906 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.983E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -9.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2905 Biowin2 (Non-Linear Model) : 0.0119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0210 (months ) Biowin4 (Primary Survey Model) : 3.1740 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1665 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5479 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): 1.48E-005 Pa (1.11E-007 mm Hg) Log Koa (Koawin est ): 13.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.203 Octanol/air (Koa) model: 17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.88 Mackay model : 0.942 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0936 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.792 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4730 Log Koc: 3.675 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 = 2.734 (BCF = 542.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+008 hours (4.509E+006 days) Half-Life from Model Lake : 1.181E+009 hours (4.919E+007 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.000516 0.926 1000 Water 7.85 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.06 1.3e+004 0 Persistence Time: 3.03e+003 hr
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