Try beta.chemspider
- 1 of 1 defined stereocentres
2-{4-[(7R)-7-Methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]-1-piperazinyl}ethanol
C[C@@H]1CCc2c(sc3c2c(ncn3)N4CCN(CC4)CCO)C1
InChI=1S/C17H24N4OS/c1-12-2-3-13-14(10-12)23-17-15(13)16(18-11-19-17)21-6-4-20(5-7-21)8-9-22/h11-12,22H,2-10H2,1H3/t12-/m1/s1
LCKSTZCLTMLFGT-GFCCVEGCSA-N
CSID:612502, http://www.chemspider.com/Chemical-Structure.612502.html (accessed 12:20, Aug 1, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.77 (Adapted Stein & Brown method) Melting Pt (deg C): 205.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-012 (Modified Grain method) Subcooled liquid VP: 5.83E-010 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): 175.4 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3372e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.808E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -14.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4468 Biowin2 (Non-Linear Model) : 0.0201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9651 (months ) Biowin4 (Primary Survey Model) : 2.7845 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1783 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1081 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): 7.77E-008 Pa (5.83E-010 mm Hg) Log Koa (Koawin est ): 17.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38.6 Octanol/air (Koa) model: 1.82E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 330.3940 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.309 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3194 Log Koc: 3.504 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 = 1.050 (BCF = 11.21) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 4.36E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.449E+013 hours (1.02E+012 days) Half-Life from Model Lake : 2.671E+014 hours (1.113E+013 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 4.49e-007 0.777 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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