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N,N'-{1,1-Cyclohexanediylbis[(2-methyl-4,1-phenylene)carbamothioyl]}diacetamide
Cc1cc(ccc1NC(=S)NC(=O)C)C2(CCCCC2)c3ccc(c(c3)C)NC(=S)NC(=O)C
InChI=1S/C26H32N4O2S2/c1-16-14-20(8-10-22(16)29-24(33)27-18(3)31)26(12-6-5-7-13-26)21-9-11-23(17(2)15-21)30-25(34)28-19(4)32/h8-11,14-15H,5-7,12-13H2,1-4H3,(H2,27,29,31,33)(H2,28,30,32,34)
GDAJRSXQYJHWLR-UHFFFAOYSA-N
CSID:2500523, http://www.chemspider.com/Chemical-Structure.2500523.html (accessed 00:56, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.54 (Adapted Stein & Brown method) Melting Pt (deg C): 327.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-018 (Modified Grain method) Subcooled liquid VP: 9.32E-015 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): 0.003733 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7259e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.145E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -12.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.933 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2771 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5229 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0403 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8450 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): 1.24E-012 Pa (9.32E-015 mm Hg) Log Koa (Koawin est ): 18.933 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+006 Octanol/air (Koa) model: 2.1E+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 = 144.0084 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.891 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 : 3.847E+004 Log Koc: 4.585 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 = 4.082 (BCF = 1.209e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 4.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.818E+011 hours (1.174E+010 days) Half-Life from Model Lake : 3.074E+012 hours (1.281E+011 days) Removal In Wastewater Treatment: Total removal: 92.87 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 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 0.00801 1.78 1000 Water 1.28 4.32e+003 1000 Soil 45.8 8.64e+003 1000 Sediment 52.9 3.89e+004 0 Persistence Time: 9.66e+003 hr
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