Try beta.chemspider
3-[2-(Diethylamino)ethyl]-2,8,8-trimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one
CCN(CC)CCn1c(nc2c3cc4c(nc3sc2c1=O)CC(OC4)(C)C)C
InChI=1S/C21H28N4O2S/c1-6-24(7-2)8-9-25-13(3)22-17-15-10-14-12-27-21(4,5)11-16(14)23-19(15)28-18(17)20(25)26/h10H,6-9,11-12H2,1-5H3
SXZDNVICNGCSCI-UHFFFAOYSA-N
CSID:1173528, http://www.chemspider.com/Chemical-Structure.1173528.html (accessed 01:08, Jul 7, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.42 (Adapted Stein & Brown method) Melting Pt (deg C): 236.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.97E-012 (Modified Grain method) Subcooled liquid VP: 1.34E-009 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): 2.019 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3680.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -16.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0851 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7094 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9556 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2720 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9166 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): 1.79E-007 Pa (1.34E-009 mm Hg) Log Koa (Koawin est ): 20.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.8 Octanol/air (Koa) model: 3.32E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.5770 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.022 Hrs 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 : 4.199E+004 Log Koc: 4.623 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 = 2.165 (BCF = 146.2) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 9.5E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+015 hours (5.139E+013 days) Half-Life from Model Lake : 1.346E+016 hours (5.606E+014 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 1.72e-009 2.04 1000 Water 4.39 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.882 3.89e+004 0 Persistence Time: 7.85e+003 hr
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