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1-[1-(Adamantan-1-yl)ethyl]-3-(4-chlorophenyl)thiourea
CC(C12CC3CC(C1)CC(C3)C2)NC(=S)Nc4ccc(cc4)Cl
InChI=1S/C19H25ClN2S/c1-12(21-18(23)22-17-4-2-16(20)3-5-17)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3,(H2,21,22,23)
FPOCUITVEFFLAL-UHFFFAOYSA-N
CSID:13049062, http://www.chemspider.com/Chemical-Structure.13049062.html (accessed 06:32, Jun 18, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.21 (Adapted Stein & Brown method) Melting Pt (deg C): 177.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.21E-008 (Modified Grain method) Subcooled liquid VP: 1.6E-006 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): 0.447 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.324E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.991 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4252 Biowin2 (Non-Linear Model) : 0.0477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9551 (months ) Biowin4 (Primary Survey Model) : 3.2310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0128 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6972 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 10.991 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 0.024 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 0.658 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.1224 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.037E+004 Log Koc: 4.482 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 = 3.949 (BCF = 8893) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3993 hours (166.4 days) Half-Life from Model Lake : 4.372E+004 hours (1822 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.025 2.19 1000 Water 2.87 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 3.88e+003 hr
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