Try beta.chemspider
1-(3,4-Dichlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
COc1ccc(cc1OC)CCNC(=S)Nc2ccc(c(c2)Cl)Cl
InChI=1S/C17H18Cl2N2O2S/c1-22-15-6-3-11(9-16(15)23-2)7-8-20-17(24)21-12-4-5-13(18)14(19)10-12/h3-6,9-10H,7-8H2,1-2H3,(H2,20,21,24)
MOAOUKCWTGNVMC-UHFFFAOYSA-N
CSID:1042378, http://www.chemspider.com/Chemical-Structure.1042378.html (accessed 23:47, May 9, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.82 (Adapted Stein & Brown method) Melting Pt (deg C): 199.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 4.996 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.928E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -8.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7279 Biowin2 (Non-Linear Model) : 0.7810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6892 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1391 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0078 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 13.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 5.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.4746 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2922 Log Koc: 3.466 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 = 2.804 (BCF = 636.6) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 3.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.917E+007 hours (1.215E+006 days) Half-Life from Model Lake : 3.182E+008 hours (1.326E+007 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.000589 1.95 1000 Water 3.59 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 6.16 3.89e+004 0 Persistence Time: 8.44e+003 hr
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