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7,7-Dimethyl-1-[2-(4-morpholinyl)ethyl]-2-phenyl-1,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidine-4-thione
CC1(Cc2c(c(=S)nc(n2CCN3CCOCC3)c4ccccc4)CO1)C
InChI=1S/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27)22-19(16-6-4-3-5-7-16)24(18)9-8-23-10-12-25-13-11-23/h3-7H,8-15H2,1-2H3
WSMCEMVCQQSUQF-UHFFFAOYSA-N
CSID:1089761, http://www.chemspider.com/Chemical-Structure.1089761.html (accessed 09:19, Apr 27, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.43 (Adapted Stein & Brown method) Melting Pt (deg C): 223.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-011 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 20.34 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 297.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.302E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3918 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8850 (months ) Biowin4 (Primary Survey Model) : 2.8355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1900 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1737 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): 9.31E-007 Pa (6.98E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.4012 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.971 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1512 Log Koc: 3.180 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 = 1.344 (BCF = 22.09) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.83E+008 hours (3.679E+007 days) Half-Life from Model Lake : 9.633E+009 hours (4.014E+008 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00127 0.68 1000 Water 13.4 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.154 1.3e+004 0 Persistence Time: 2.38e+003 hr
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