Try beta.chemspider
N-{[4-(Diethylamino)phenyl]carbamothioyl}-3,4,5-triethoxybenzamide
CCN(CC)c1ccc(cc1)NC(=S)NC(=O)c2cc(c(c(c2)OCC)OCC)OCC
InChI=1S/C24H33N3O4S/c1-6-27(7-2)19-13-11-18(12-14-19)25-24(32)26-23(28)17-15-20(29-8-3)22(31-10-5)21(16-17)30-9-4/h11-16H,6-10H2,1-5H3,(H2,25,26,28,32)
DWKGLRBNWPHLFI-UHFFFAOYSA-N
CSID:2726894, http://www.chemspider.com/Chemical-Structure.2726894.html (accessed 10:05, May 13, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.52 (Adapted Stein & Brown method) Melting Pt (deg C): 266.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-014 (Modified Grain method) Subcooled liquid VP: 3.08E-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): 0.02083 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5422e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -13.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1395 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6459 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3974 Biowin6 (MITI Non-Linear Model): 0.0533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6810 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): 4.11E-009 Pa (3.08E-011 mm Hg) Log Koa (Koawin est ): 19.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 731 Octanol/air (Koa) model: 3.22E+006 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 = 241.7272 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 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 : 1.714E+004 Log Koc: 4.234 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 = 3.622 (BCF = 4190) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 7.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.654E+012 hours (6.891E+010 days) Half-Life from Model Lake : 1.804E+013 hours (7.517E+011 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 4.74e-005 1.06 1000 Water 1.77 4.32e+003 1000 Soil 68.2 8.64e+003 1000 Sediment 30.1 3.89e+004 0 Persistence Time: 1.15e+004 hr
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