Try beta.chemspider
N-Cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine
Cc1cc(c(n1c2ccccc2F)C)C3=NN=C(SC3)NC4CC4
InChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
XYQOHLSKJGPUEZ-UHFFFAOYSA-N
CSID:3737243, http://www.chemspider.com/Chemical-Structure.3737243.html (accessed 11:45, Jul 7, 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) = 6.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.85 (Adapted Stein & Brown method) Melting Pt (deg C): 194.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.09E-009 (Modified Grain method) Subcooled liquid VP: 2.49E-007 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): 0.04094 log Kow used: 6.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.501E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.12 (KowWin est) Log Kaw used: -12.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1161 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8858 (months ) Biowin4 (Primary Survey Model) : 3.2301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0936 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7052 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): 3.32E-005 Pa (2.49E-007 mm Hg) Log Koa (Koawin est ): 18.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0904 Octanol/air (Koa) model: 2.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.5352 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.051 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.822 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.271E+005 Log Koc: 5.862 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 = 4.012 (BCF = 1.027e+004) log Kow used: 6.12 (estimated) Volatilization from Water: Henry LC: 3.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.159E+011 hours (1.316E+010 days) Half-Life from Model Lake : 3.446E+012 hours (1.436E+011 days) Removal In Wastewater Treatment: Total removal: 92.60 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.83 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 4.85e-008 0.935 1000 Water 2.13 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 49.3 1.3e+004 0 Persistence Time: 5.41e+003 hr
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