Try beta.chemspider
2,2-Dimethyl-8-(4-morpholinyl)-5-(1-pyrrolidinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)N5CCOCC5)N6CCCC6)CO1)C
InChI=1S/C22H27N5O2S/c1-22(2)11-14-15(12-29-22)19(26-5-3-4-6-26)25-21-16(14)17-18(30-21)20(24-13-23-17)27-7-9-28-10-8-27/h13H,3-12H2,1-2H3
FTSIXELMUPDXDJ-UHFFFAOYSA-N
CSID:930068, http://www.chemspider.com/Chemical-Structure.930068.html (accessed 03:43, Apr 29, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.58 (Adapted Stein & Brown method) Melting Pt (deg C): 239.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-012 (Modified Grain method) Subcooled liquid VP: 9.86E-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): 0.1342 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.50E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.003E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -15.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8441 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2307 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3976 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6310 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8651 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): 1.31E-007 Pa (9.86E-010 mm Hg) Log Koa (Koawin est ): 19.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.8 Octanol/air (Koa) model: 5.56E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.2217 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.651 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 : 4190 Log Koc: 3.622 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 = 2.085 (BCF = 121.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 4.5E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.684E+014 hours (1.118E+013 days) Half-Life from Model Lake : 2.928E+015 hours (1.22E+014 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 1.14e-008 0.855 1000 Water 4.56 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.694 3.89e+004 0 Persistence Time: 7.74e+003 hr
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