Try beta.chemspider
1'-(Phenylcarbamothioyl)-1,4'-bipiperidine-4'-carboxamide
c1ccc(cc1)NC(=S)N2CCC(CC2)(C(=O)N)N3CCCCC3
InChI=1S/C18H26N4OS/c19-16(23)18(22-11-5-2-6-12-22)9-13-21(14-10-18)17(24)20-15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2,(H2,19,23)(H,20,24)
NPDXCFQPPNEZMB-UHFFFAOYSA-N
CSID:653632, http://www.chemspider.com/Chemical-Structure.653632.html (accessed 01:59, Jul 4, 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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.26 (Adapted Stein & Brown method) Melting Pt (deg C): 222.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.1E-011 (Modified Grain method) Subcooled liquid VP: 7.93E-009 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): 170.8 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 504.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -13.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7418 Biowin2 (Non-Linear Model) : 0.7899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8801 (months ) Biowin4 (Primary Survey Model) : 3.3221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1360 Biowin6 (MITI Non-Linear Model): 0.0318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0478 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): 1.06E-006 Pa (7.93E-009 mm Hg) Log Koa (Koawin est ): 15.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84 Octanol/air (Koa) model: 632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 232.5940 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3093 Log Koc: 3.490 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 = 0.725 (BCF = 5.312) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 6.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.622E+012 hours (6.757E+010 days) Half-Life from Model Lake : 1.769E+013 hours (7.372E+011 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 8.63e-007 1.1 1000 Water 26.5 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.76e+003 hr
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