Try beta.chemspider
3-(Chloromethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine
ClCC\1=C\S/C2=N/CCCN/12
InChI=1S/C7H9ClN2S/c8-4-6-5-11-7-9-2-1-3-10(6)7/h5H,1-4H2
XTBXEVZQUSXDJR-UHFFFAOYSA-N
CSID:6331586, http://www.chemspider.com/Chemical-Structure.6331586.html (accessed 06:16, Jul 15, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.46 (Adapted Stein & Brown method) Melting Pt (deg C): 91.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000961 (Modified Grain method) Subcooled liquid VP: 0.00421 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): 531.6 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8169.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.488E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5463 Biowin2 (Non-Linear Model) : 0.1790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6090 (weeks-months) Biowin4 (Primary Survey Model) : 3.4749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2667 Biowin6 (MITI Non-Linear Model): 0.0837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4139 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): 0.561 Pa (0.00421 mm Hg) Log Koa (Koawin est ): 8.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E-006 Octanol/air (Koa) model: 7.57E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000193 Mackay model : 0.000427 Octanol/air (Koa) model: 0.00602 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9272 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.337 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.157500 E-17 cm3/molecule-sec Half-Life = 7.276 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1349 Log Koc: 3.130 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 = 1.079 (BCF = 11.98) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.964E+004 hours (2069 days) Half-Life from Model Lake : 5.417E+005 hours (2.257E+004 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.0872 4.55 1000 Water 20.9 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.23e+003 hr
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