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1-(4-Methylphenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile
Cc1ccc(cc1)N2C(=C(C(=O)NC23CCCCC3)C#N)S
InChI=1S/C17H19N3OS/c1-12-5-7-13(8-6-12)20-16(22)14(11-18)15(21)19-17(20)9-3-2-4-10-17/h5-8,22H,2-4,9-10H2,1H3,(H,19,21)
SEKVKQCZTWXZKR-UHFFFAOYSA-N
CSID:2232192, http://www.chemspider.com/Chemical-Structure.2232192.html (accessed 14:55, Jun 16, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.70 (Adapted Stein & Brown method) Melting Pt (deg C): 224.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-011 (Modified Grain method) Subcooled liquid VP: 6.47E-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): 0.3594 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1421.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Thiols(mercaptans) Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.473E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -7.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7810 Biowin2 (Non-Linear Model) : 0.9258 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8282 (months ) Biowin4 (Primary Survey Model) : 3.0258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1338 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4944 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): 8.63E-007 Pa (6.47E-009 mm Hg) Log Koa (Koawin est ): 12.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.48 Octanol/air (Koa) model: 0.594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.1181 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.002 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2209 Log Koc: 3.344 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 = 3.078 (BCF = 1196) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 8.22E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.261E+006 hours (5.254E+004 days) Half-Life from Model Lake : 1.376E+007 hours (5.732E+005 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.0624 4 1000 Water 8.72 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 21.8 1.3e+004 0 Persistence Time: 2.34e+003 hr
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