Try beta.chemspider
N,N-Dimethyl-N'-(2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)-1,2-ethanediamine
Cc1nc(c2c3c(sc2n1)CCCC3)NCCN(C)C
InChI=1S/C15H22N4S/c1-10-17-14(16-8-9-19(2)3)13-11-6-4-5-7-12(11)20-15(13)18-10/h4-9H2,1-3H3,(H,16,17,18)
TYNFPSCOCUPFMM-UHFFFAOYSA-N
CSID:635368, http://www.chemspider.com/Chemical-Structure.635368.html (accessed 22:32, Jul 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.78 (Adapted Stein & Brown method) Melting Pt (deg C): 174.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-008 (Modified Grain method) Subcooled liquid VP: 3.06E-006 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): 83.26 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.998E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -11.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3343 Biowin2 (Non-Linear Model) : 0.0289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9431 (months ) Biowin4 (Primary Survey Model) : 2.8267 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3252 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4791 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): 0.000408 Pa (3.06E-006 mm Hg) Log Koa (Koawin est ): 15.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00735 Octanol/air (Koa) model: 438 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.37 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.1574 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.092 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.957E+004 Log Koc: 4.292 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 = 2.214 (BCF = 163.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 8.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.208E+010 hours (5.033E+008 days) Half-Life from Model Lake : 1.318E+011 hours (5.491E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 5.26e-007 0.87 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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