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1-[4-(Dimethylamino)benzyl]-1-[3-(1H-imidazol-1-yl)propyl]-3-(2-isopropyl-3-methylphenyl)thiourea
Cc1cccc(c1C(C)C)NC(=S)N(CCCn2ccnc2)Cc3ccc(cc3)N(C)C
InChI=1S/C26H35N5S/c1-20(2)25-21(3)8-6-9-24(25)28-26(32)31(16-7-15-30-17-14-27-19-30)18-22-10-12-23(13-11-22)29(4)5/h6,8-14,17,19-20H,7,15-16,18H2,1-5H3,(H,28,32)
CICLCNYHYYQHFU-UHFFFAOYSA-N
CSID:3713566, http://www.chemspider.com/Chemical-Structure.3713566.html (accessed 21:21, May 13, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.82 (Adapted Stein & Brown method) Melting Pt (deg C): 257.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-013 (Modified Grain method) Subcooled liquid VP: 9.48E-011 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): 0.06701 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.428E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -10.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6477 Biowin2 (Non-Linear Model) : 0.1476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7468 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3757 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4617 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): 1.26E-008 Pa (9.48E-011 mm Hg) Log Koa (Koawin est ): 16.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 237 Octanol/air (Koa) model: 5.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 292.8723 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.295 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.781E+005 Log Koc: 5.444 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 = 4.130 (BCF = 1.35e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.592E+008 hours (2.33E+007 days) Half-Life from Model Lake : 6.101E+009 hours (2.542E+008 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.00374 0.876 1000 Water 1.2 4.32e+003 1000 Soil 45.8 8.64e+003 1000 Sediment 53 3.89e+004 0 Persistence Time: 9.94e+003 hr
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