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1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[1-(4-methylphenyl)propyl]thiourea
CCC(c1ccc(cc1)C)NC(=S)NCCc2ccc(c(c2)OCC)OCC
InChI=1S/C23H32N2O2S/c1-5-20(19-11-8-17(4)9-12-19)25-23(28)24-15-14-18-10-13-21(26-6-2)22(16-18)27-7-3/h8-13,16,20H,5-7,14-15H2,1-4H3,(H2,24,25,28)
BSZLTSWMCZNQQE-UHFFFAOYSA-N
CSID:4410516, http://www.chemspider.com/Chemical-Structure.4410516.html (accessed 02:49, May 3, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.05 (Adapted Stein & Brown method) Melting Pt (deg C): 211.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-010 (Modified Grain method) Subcooled liquid VP: 3.07E-008 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): 0.499 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00053867 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.370E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -8.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1401 Biowin2 (Non-Linear Model) : 0.9965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9938 (months ) Biowin4 (Primary Survey Model) : 3.4924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2699 Biowin6 (MITI Non-Linear Model): 0.0798 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6390 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): 4.09E-006 Pa (3.07E-008 mm Hg) Log Koa (Koawin est ): 14.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.733 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.1700 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.592E+005 Log Koc: 5.202 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 = 3.621 (BCF = 4178) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 7.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.483E+007 hours (6.18E+005 days) Half-Life from Model Lake : 1.618E+008 hours (6.742E+006 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.00614 1.13 1000 Water 4.03 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 42.4 1.3e+004 0 Persistence Time: 3.88e+003 hr
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