N-(2-Phenylethyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
c1ccc(cc1)CCNC2=NCCCS2
InChI=1S/C12H16N2S/c1-2-5-11(6-3-1)7-9-14-12-13-8-4-10-15-12/h1-3,5-6H,4,7-10H2,(H,13,14)
YCRNQRBHURSBNE-UHFFFAOYSA-N
CSID:1765281, http://www.chemspider.com/Chemical-Structure.1765281.html (accessed 10:06, Apr 19, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.67 (Adapted Stein & Brown method) Melting Pt (deg C): 113.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000258 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): 18.61 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.359E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -7.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8254 Biowin2 (Non-Linear Model) : 0.9052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6594 (weeks-months) Biowin4 (Primary Survey Model) : 3.4662 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1506 Biowin6 (MITI Non-Linear Model): 0.0980 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1213 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): 0.0344 Pa (0.000258 mm Hg) Log Koa (Koawin est ): 11.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.72E-005 Octanol/air (Koa) model: 0.0541 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00314 Mackay model : 0.00693 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.9006 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.382 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00503 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.168E+004 Log Koc: 4.336 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 = 2.244 (BCF = 175.5) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 7.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+006 hours (4.94E+004 days) Half-Life from Model Lake : 1.293E+007 hours (5.389E+005 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.00513 2.76 1000 Water 11.4 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.81e+003 hr
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