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N-Cyclohexyl-2-[(3,6-dimethyl-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CC1Cc2c(c(=O)n(c(n2)SCC(=O)NC3CCCCC3)C)S1
InChI=1S/C16H23N3O2S2/c1-10-8-12-14(23-10)15(21)19(2)16(18-12)22-9-13(20)17-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,17,20)
IPODSCKGVQAXCU-UHFFFAOYSA-N
CSID:2489269, http://www.chemspider.com/Chemical-Structure.2489269.html (accessed 13:58, Aug 5, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.79 (Adapted Stein & Brown method) Melting Pt (deg C): 238.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 32.39 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2824.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.295E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9996 Biowin2 (Non-Linear Model) : 0.9668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3096 (weeks-months) Biowin4 (Primary Survey Model) : 3.7486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1072 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0740 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.9348 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6334 Log Koc: 3.802 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 = 1.338 (BCF = 21.78) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 7.3E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.509E+010 hours (6.287E+008 days) Half-Life from Model Lake : 1.646E+011 hours (6.859E+009 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.000795 2.69 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.69e+003 hr
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