Try beta.chemspider
2-({2-[(Cyanomethyl)sulfanyl]phenyl}amino)-2-oxoethyl (3-bromoadamantan-1-yl)acetate
c1ccc(c(c1)NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)Br)SCC#N
InChI=1S/C22H25BrN2O3S/c23-22-10-15-7-16(11-22)9-21(8-15,14-22)12-20(27)28-13-19(26)25-17-3-1-2-4-18(17)29-6-5-24/h1-4,15-16H,6-14H2,(H,25,26)
DAIIHOHOKASZPU-UHFFFAOYSA-N
CSID:2574498, http://www.chemspider.com/Chemical-Structure.2574498.html (accessed 17:34, Apr 25, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.37 (Adapted Stein & Brown method) Melting Pt (deg C): 260.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-013 (Modified Grain method) Subcooled liquid VP: 6.02E-011 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): 0.1836 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.406E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -14.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.124 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7976 Biowin2 (Non-Linear Model) : 0.4389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7525 (months ) Biowin4 (Primary Survey Model) : 3.2566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3902 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8142 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): 8.03E-009 Pa (6.02E-011 mm Hg) Log Koa (Koawin est ): 18.124 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 374 Octanol/air (Koa) model: 3.27E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.3926 E-12 cm3/molecule-sec Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.055 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.438E+004 Log Koc: 4.387 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.402E-003 L/mol-sec Kb Half-Life at pH 8: 2.336 years Kb Half-Life at pH 7: 23.361 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.429 (BCF = 268.5) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.063E+012 hours (2.526E+011 days) Half-Life from Model Lake : 6.614E+013 hours (2.756E+012 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 2.59e-005 10.1 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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