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N-(Dibutylcarbamothioyl)-2,2-dimethylpropanamide
CCCCN(CCCC)C(=S)NC(=O)C(C)(C)C
InChI=1S/C14H28N2OS/c1-6-8-10-16(11-9-7-2)13(18)15-12(17)14(3,4)5/h6-11H2,1-5H3,(H,15,17,18)
BRBQHFBUOZBNHE-UHFFFAOYSA-N
CSID:1715530, http://www.chemspider.com/Chemical-Structure.1715530.html (accessed 12:54, Jul 3, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.99 (Adapted Stein & Brown method) Melting Pt (deg C): 156.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-007 (Modified Grain method) Subcooled liquid VP: 8.32E-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): 3.815 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.552E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -5.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0711 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8732 (weeks ) Biowin4 (Primary Survey Model) : 4.2502 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5210 Biowin6 (MITI Non-Linear Model): 0.3787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5113 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00111 Pa (8.32E-006 mm Hg) Log Koa (Koawin est ): 10.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0027 Octanol/air (Koa) model: 0.00371 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.089 Mackay model : 0.178 Octanol/air (Koa) model: 0.229 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9175 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 775.6 Log Koc: 2.890 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 = 2.606 (BCF = 403.4) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 3.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.058E+004 hours (1274 days) Half-Life from Model Lake : 3.338E+005 hours (1.391E+004 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.169 2.57 1000 Water 20.6 360 1000 Soil 74.2 720 1000 Sediment 4.96 3.24e+003 0 Persistence Time: 554 hr
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