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N-(Diallylcarbamothioyl)-4-biphenylcarboxamide
C=CCN(CC=C)C(=S)NC(=O)c1ccc(cc1)c2ccccc2
InChI=1S/C20H20N2OS/c1-3-14-22(15-4-2)20(24)21-19(23)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h3-13H,1-2,14-15H2,(H,21,23,24)
JHPNYXCQMQMKGU-UHFFFAOYSA-N
CSID:1404873, http://www.chemspider.com/Chemical-Structure.1404873.html (accessed 01:37, Jul 6, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.62 (Adapted Stein & Brown method) Melting Pt (deg C): 223.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-011 (Modified Grain method) Subcooled liquid VP: 7.32E-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): 0.2056 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027509 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.193E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -8.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1358 Biowin2 (Non-Linear Model) : 0.9956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3692 (weeks-months) Biowin4 (Primary Survey Model) : 3.7781 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1744 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3295 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): 9.76E-007 Pa (7.32E-009 mm Hg) Log Koa (Koawin est ): 13.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07 Octanol/air (Koa) model: 20.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.9476 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs 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 : 1.862E+004 Log Koc: 4.270 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 = 3.412 (BCF = 2582) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 6.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+007 hours (6.916E+005 days) Half-Life from Model Lake : 1.811E+008 hours (7.545E+006 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0235 1.51 1000 Water 7.64 900 1000 Soil 56.6 1.8e+003 1000 Sediment 35.7 8.1e+003 0 Persistence Time: 1.99e+003 hr
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