Try beta.chemspider
2,7-Dimethyl-4-(1-pyrrolidinyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
Cc1nc(c2c3c(sc2n1)CC(CC3)C)N4CCCC4
InChI=1S/C16H21N3S/c1-10-5-6-12-13(9-10)20-16-14(12)15(17-11(2)18-16)19-7-3-4-8-19/h10H,3-9H2,1-2H3
SODYMUIATYKVRY-UHFFFAOYSA-N
CSID:4225006, http://www.chemspider.com/Chemical-Structure.4225006.html (accessed 13:55, Jun 16, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.08 (Adapted Stein & Brown method) Melting Pt (deg C): 172.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 0.1272 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.330E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -6.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5695 Biowin2 (Non-Linear Model) : 0.1730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0846 (months ) Biowin4 (Primary Survey Model) : 2.9395 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1862 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4943 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): 0.000503 Pa (3.77E-006 mm Hg) Log Koa (Koawin est ): 12.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00597 Octanol/air (Koa) model: 1.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.4333 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.789E+004 Log Koc: 4.579 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 = 3.860 (BCF = 7248) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 2.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.746E+005 hours (1.561E+004 days) Half-Life from Model Lake : 4.086E+006 hours (1.703E+005 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.00562 1.15 1000 Water 2.87 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 50.5 1.3e+004 0 Persistence Time: 4.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight