1-(4-Isopropylphenyl)-3-[2-methoxy-5-(2-methyl-2-propanyl)phenyl]thiourea
CC(C)c1ccc(cc1)NC(=S)Nc2cc(ccc2OC)C(C)(C)C
InChI=1S/C21H28N2OS/c1-14(2)15-7-10-17(11-8-15)22-20(25)23-18-13-16(21(3,4)5)9-12-19(18)24-6/h7-14H,1-6H3,(H2,22,23,25)
VFNCBJWPCGQYTR-UHFFFAOYSA-N
CSID:2226922, http://www.chemspider.com/Chemical-Structure.2226922.html (accessed 09:17, Mar 28, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.20 (Adapted Stein & Brown method) Melting Pt (deg C): 187.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-009 (Modified Grain method) Subcooled liquid VP: 4.59E-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): 0.01161 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6943e-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 : 1.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.721E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -6.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7906 Biowin2 (Non-Linear Model) : 0.8506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0120 (months ) Biowin4 (Primary Survey Model) : 3.3939 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0912 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1148 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): 6.12E-005 Pa (4.59E-007 mm Hg) Log Koa (Koawin est ): 12.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.049 Octanol/air (Koa) model: 1.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.639 Mackay model : 0.797 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.2337 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.114E+004 Log Koc: 4.325 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 = 4.428 (BCF = 2.68e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.731E+004 hours (3221 days) Half-Life from Model Lake : 8.435E+005 hours (3.515E+004 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.0159 1.88 1000 Water 1.73 1.44e+003 1000 Soil 34 2.88e+003 1000 Sediment 64.2 1.3e+004 0 Persistence Time: 4.66e+003 hr
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