Try beta.chemspider
5-(2-Furyl)-2,2-dimethyl-N-[2-(4-morpholinyl)ethyl]-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CC1(Cc2c(c(nc3c2c4c(s3)c(ncn4)NCCN5CCOCC5)c6ccco6)CO1)C
InChI=1S/C24H27N5O3S/c1-24(2)12-15-16(13-32-24)19(17-4-3-9-31-17)28-23-18(15)20-21(33-23)22(27-14-26-20)25-5-6-29-7-10-30-11-8-29/h3-4,9,14H,5-8,10-13H2,1-2H3,(H,25,26,27)
KALROTYDUKRSSG-UHFFFAOYSA-N
CSID:1474954, http://www.chemspider.com/Chemical-Structure.1474954.html (accessed 15:59, Jun 14, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.13 (Adapted Stein & Brown method) Melting Pt (deg C): 264.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-014 (Modified Grain method) Subcooled liquid VP: 3.55E-011 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): 12.14 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1701.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.193E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -19.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8917 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2621 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5195 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7784 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8223 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): 4.73E-009 Pa (3.55E-011 mm Hg) Log Koa (Koawin est ): 21.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 634 Octanol/air (Koa) model: 1.09E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.1615 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.575E+004 Log Koc: 4.411 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 = 1.003 (BCF = 10.06) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 8.97E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+018 hours (5.868E+016 days) Half-Life from Model Lake : 1.536E+019 hours (6.402E+017 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 1.54e-010 1.01 1000 Water 18 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 0.0976 3.89e+004 0 Persistence Time: 3.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight