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1-(2,6-Diethylphenyl)-3-(4-isopropylphenyl)thiourea
CCc1cccc(c1NC(=S)Nc2ccc(cc2)C(C)C)CC
InChI=1S/C20H26N2S/c1-5-15-8-7-9-16(6-2)19(15)22-20(23)21-18-12-10-17(11-13-18)14(3)4/h7-14H,5-6H2,1-4H3,(H2,21,22,23)
MHEGXGNHLDGASJ-UHFFFAOYSA-N
CSID:2104783, http://www.chemspider.com/Chemical-Structure.2104783.html (accessed 15:25, May 21, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.13 (Adapted Stein & Brown method) Melting Pt (deg C): 174.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-008 (Modified Grain method) Subcooled liquid VP: 9.13E-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): 0.01485 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1884e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.464E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -5.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9663 Biowin2 (Non-Linear Model) : 0.9424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1989 (months ) Biowin4 (Primary Survey Model) : 3.3765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1946 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0430 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): 0.000122 Pa (9.13E-007 mm Hg) Log Koa (Koawin est ): 11.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0246 Octanol/air (Koa) model: 0.168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.471 Mackay model : 0.663 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.1275 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.077 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.161E+004 Log Koc: 4.619 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 = 4.495 (BCF = 3.124e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 2.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5265 hours (219.4 days) Half-Life from Model Lake : 5.759E+004 hours (2400 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.0207 2.15 1000 Water 1.7 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.2 1.3e+004 0 Persistence Time: 4.55e+003 hr
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