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N-[2-(3,4-Dimethoxyphenyl)ethyl]-8-propyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e]tetrazolo[1,5-a]pyrimidin-5-amine
CCCN1CCc2c(sc3c2c(nc4n3nnn4)NCCc5ccc(c(c5)OC)OC)C1
InChI=1S/C22H27N7O2S/c1-4-10-28-11-8-15-18(13-28)32-21-19(15)20(24-22-25-26-27-29(21)22)23-9-7-14-5-6-16(30-2)17(12-14)31-3/h5-6,12H,4,7-11,13H2,1-3H3,(H,23,24,25,27)
GWOAGHOOJVWMJU-UHFFFAOYSA-N
CSID:1432175, http://www.chemspider.com/Chemical-Structure.1432175.html (accessed 02:24, Jul 8, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.36 (Adapted Stein & Brown method) Melting Pt (deg C): 261.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-013 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 0.7099 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 631.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -18.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4658 Biowin2 (Non-Linear Model) : 0.1289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5412 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8142 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4625 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9785 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): 7.12E-009 Pa (5.34E-011 mm Hg) Log Koa (Koawin est ): 22.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 421 Octanol/air (Koa) model: 3E+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 = 294.1641 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.180 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.696E+006 Log Koc: 6.229 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 = 2.183 (BCF = 152.4) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 1.1E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+017 hours (4.723E+015 days) Half-Life from Model Lake : 1.237E+018 hours (5.153E+016 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 5.69e-010 0.873 1000 Water 4.37 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.926 3.89e+004 0 Persistence Time: 7.88e+003 hr
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