Try beta.chemspider
4-(1-Propyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,3-thiazol-2-amine
CCCN1CCC=C(C1)c2csc(n2)N
InChI=1S/C11H17N3S/c1-2-5-14-6-3-4-9(7-14)10-8-15-11(12)13-10/h4,8H,2-3,5-7H2,1H3,(H2,12,13)
VJPANQWIZQHGMJ-UHFFFAOYSA-N
CSID:168976, http://www.chemspider.com/Chemical-Structure.168976.html (accessed 16:58, Jul 10, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.68 (Adapted Stein & Brown method) Melting Pt (deg C): 137.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-006 (Modified Grain method) Subcooled liquid VP: 9.68E-005 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): 1468 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.425E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -10.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2022 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3159 (weeks-months) Biowin4 (Primary Survey Model) : 3.1291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0220 Biowin6 (MITI Non-Linear Model): 0.0140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0732 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): 0.0129 Pa (9.68E-005 mm Hg) Log Koa (Koawin est ): 13.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000232 Octanol/air (Koa) model: 5.26 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00833 Mackay model : 0.0183 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.5756 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.684 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2245 Log Koc: 3.351 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 = 1.428 (BCF = 26.79) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 6.57E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332E+009 hours (5.549E+007 days) Half-Life from Model Lake : 1.453E+010 hours (6.054E+008 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 5.23e-006 0.253 1000 Water 14 900 1000 Soil 85.8 1.8e+003 1000 Sediment 0.19 8.1e+003 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight