Try beta.chemspider
2-[(7,8-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)sulfanyl]-N,N-dimethylethanamine
Cc1cc2c3c(c(ncn3)SCCN(C)C)sc2nc1C
InChI=1S/C15H18N4S2/c1-9-7-11-12-13(21-14(11)18-10(9)2)15(17-8-16-12)20-6-5-19(3)4/h7-8H,5-6H2,1-4H3
SWSMSCXLQUMUME-UHFFFAOYSA-N
CSID:21359427, http://www.chemspider.com/Chemical-Structure.21359427.html (accessed 05:18, Apr 25, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.47 (Adapted Stein & Brown method) Melting Pt (deg C): 196.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-007 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): 23.63 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.047E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -12.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5000 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0909 (months ) Biowin4 (Primary Survey Model) : 2.9632 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1211 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2803 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 15.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 284 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.0269 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.307E+004 Log Koc: 4.634 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 = 1.559 (BCF = 36.21) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 1.8E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.805E+010 hours (2.419E+009 days) Half-Life from Model Lake : 6.332E+011 hours (2.638E+010 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 5.91e-007 1.83 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
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