Try beta.chemspider
3-{[(2,3-Dimethylcyclohexyl)carbamothioyl]amino}-N,N,4-trimethylbenzenesulfonamide
Cc1ccc(cc1NC(=S)NC2CCCC(C2C)C)S(=O)(=O)N(C)C
InChI=1S/C18H29N3O2S2/c1-12-7-6-8-16(14(12)3)19-18(24)20-17-11-15(10-9-13(17)2)25(22,23)21(4)5/h9-12,14,16H,6-8H2,1-5H3,(H2,19,20,24)
HBPCLWDVOVVJRO-UHFFFAOYSA-N
CSID:3161127, http://www.chemspider.com/Chemical-Structure.3161127.html (accessed 22:28, Jul 1, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.32 (Adapted Stein & Brown method) Melting Pt (deg C): 212.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-010 (Modified Grain method) Subcooled liquid VP: 2.7E-008 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): 11.84 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.159E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -7.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8298 Biowin2 (Non-Linear Model) : 0.6964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2225 (months ) Biowin4 (Primary Survey Model) : 3.4312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1381 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9498 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): 3.6E-006 Pa (2.7E-008 mm Hg) Log Koa (Koawin est ): 12.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.833 Octanol/air (Koa) model: 0.309 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5851 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 904.6 Log Koc: 2.956 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 = 2.476 (BCF = 298.9) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.479E+006 hours (1.866E+005 days) Half-Life from Model Lake : 4.886E+007 hours (2.036E+006 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0272 2.24 1000 Water 10.5 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 4.2 1.3e+004 0 Persistence Time: 2.22e+003 hr
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