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2-(4-Chlorophenyl)-N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CC(C)(C)Cc1nnc(s1)NC(=O)C2CC2c3ccc(cc3)Cl
InChI=1S/C17H20ClN3OS/c1-17(2,3)9-14-20-21-16(23-14)19-15(22)13-8-12(13)10-4-6-11(18)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,21,22)
UROWBTAOEQYJAP-UHFFFAOYSA-N
CSID:3327523, http://www.chemspider.com/Chemical-Structure.3327523.html (accessed 13:47, Jun 3, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.97 (Adapted Stein & Brown method) Melting Pt (deg C): 221.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-011 (Modified Grain method) Subcooled liquid VP: 8.55E-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): 0.5721 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.383E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -10.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.664 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5341 Biowin2 (Non-Linear Model) : 0.1355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8033 (months ) Biowin4 (Primary Survey Model) : 3.0925 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1275 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3724 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): 1.14E-006 Pa (8.55E-009 mm Hg) Log Koa (Koawin est ): 15.664 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63 Octanol/air (Koa) model: 1.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3210 E-12 cm3/molecule-sec Half-Life = 2.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6622 Log Koc: 3.821 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 = 2.938 (BCF = 867.8) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.85E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.843E+009 hours (1.601E+008 days) Half-Life from Model Lake : 4.192E+010 hours (1.747E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.000183 59.4 1000 Water 7.09 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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