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1-(3-Methoxy-4-propoxybenzyl)-3-(2-phenylethyl)-1-propylthiourea
CCCN(Cc1ccc(c(c1)OC)OCCC)C(=S)NCCc2ccccc2
InChI=1S/C23H32N2O2S/c1-4-15-25(23(28)24-14-13-19-9-7-6-8-10-19)18-20-11-12-21(27-16-5-2)22(17-20)26-3/h6-12,17H,4-5,13-16,18H2,1-3H3,(H,24,28)
JAIOOIHAFPAFGO-UHFFFAOYSA-N
CSID:4149954, http://www.chemspider.com/Chemical-Structure.4149954.html (accessed 10:16, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.64 (Adapted Stein & Brown method) Melting Pt (deg C): 210.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-010 (Modified Grain method) Subcooled liquid VP: 3.75E-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): 0.8364 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00034656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.559E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -8.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2136 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0906 (months ) Biowin4 (Primary Survey Model) : 3.5658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2402 Biowin6 (MITI Non-Linear Model): 0.0698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1589 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): 5E-006 Pa (3.75E-008 mm Hg) Log Koa (Koawin est ): 13.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.6 Octanol/air (Koa) model: 8.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.8590 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.362E+005 Log Koc: 5.134 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 = 3.419 (BCF = 2623) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 1.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.464E+006 hours (3.11E+005 days) Half-Life from Model Lake : 8.142E+007 hours (3.393E+006 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00927 1.15 1000 Water 5.49 1.44e+003 1000 Soil 59.5 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 3.26e+003 hr
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