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N-{[2,4,6-Tris(2-methyl-2-propanyl)phenyl]carbamothioyl}benzamide
CC(C)(C)c1cc(c(c(c1)C(C)(C)C)NC(=S)NC(=O)c2ccccc2)C(C)(C)C
InChI=1S/C26H36N2OS/c1-24(2,3)18-15-19(25(4,5)6)21(20(16-18)26(7,8)9)27-23(30)28-22(29)17-13-11-10-12-14-17/h10-16H,1-9H3,(H2,27,28,29,30)
HEFTZORMGMTRPG-UHFFFAOYSA-N
CSID:1279339, http://www.chemspider.com/Chemical-Structure.1279339.html (accessed 18:28, May 21, 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) = 9.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.51 (Adapted Stein & Brown method) Melting Pt (deg C): 238.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.19E-012 (Modified Grain method) Subcooled liquid VP: 1.05E-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): 3.004e-005 log Kow used: 9.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8061e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.654E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.20 (KowWin est) Log Kaw used: -7.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5420 Biowin2 (Non-Linear Model) : 0.2671 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5380 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1905 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0339 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4683 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): 1.4E-007 Pa (1.05E-009 mm Hg) Log Koa (Koawin est ): 16.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.4 Octanol/air (Koa) model: 9.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9432 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.989 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.015E+004 Log Koc: 4.779 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 = 1.799 (BCF = 62.97) log Kow used: 9.20 (estimated) Volatilization from Water: Henry LC: 9.62E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+006 hours (5.226E+004 days) Half-Life from Model Lake : 1.368E+007 hours (5.701E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0184 5.98 1000 Water 0.708 4.32e+003 1000 Soil 42.7 8.64e+003 1000 Sediment 56.6 3.89e+004 0 Persistence Time: 1.15e+004 hr
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