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1-(3-Chlorophenyl)-3-(9-cyclohexyl-9-azabicyclo[3.3.1]non-3-yl)thiourea
c1cc(cc(c1)Cl)NC(=S)NC2CC3CCCC(C2)N3C4CCCCC4
InChI=1S/C21H30ClN3S/c22-15-6-4-7-16(12-15)23-21(26)24-17-13-19-10-5-11-20(14-17)25(19)18-8-2-1-3-9-18/h4,6-7,12,17-20H,1-3,5,8-11,13-14H2,(H2,23,24,26)
OUMXGEOHCOTNFV-UHFFFAOYSA-N
CSID:2469131, http://www.chemspider.com/Chemical-Structure.2469131.html (accessed 20:23, May 17, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.41 (Adapted Stein & Brown method) Melting Pt (deg C): 205.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-010 (Modified Grain method) Subcooled liquid VP: 6.79E-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): 0.4767 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.057E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -8.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3834 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8173 (months ) Biowin4 (Primary Survey Model) : 3.0343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1262 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6330 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): 9.05E-006 Pa (6.79E-008 mm Hg) Log Koa (Koawin est ): 13.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.331 Octanol/air (Koa) model: 22.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.3217 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.983E+004 Log Koc: 4.297 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 = 3.687 (BCF = 4861) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 1.36E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.524E+006 hours (3.552E+005 days) Half-Life from Model Lake : 9.298E+007 hours (3.874E+006 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.00504 1.15 1000 Water 3.59 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 44.3 1.3e+004 0 Persistence Time: 4.13e+003 hr
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