Try beta.chemspider
8-(Benzylsulfanyl)-5-propyl-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
CCCc1c2c(c3c4c(c(ncn4)SCc5ccccc5)sc3n1)CCCC2
InChI=1S/C23H23N3S2/c1-2-8-18-16-11-6-7-12-17(16)19-20-21(28-22(19)26-18)23(25-14-24-20)27-13-15-9-4-3-5-10-15/h3-5,9-10,14H,2,6-8,11-13H2,1H3
JUYDDXWQXOECRG-UHFFFAOYSA-N
CSID:1474098, http://www.chemspider.com/Chemical-Structure.1474098.html (accessed 20:04, Jul 6, 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) = 7.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.87 (Adapted Stein & Brown method) Melting Pt (deg C): 237.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.0001264 log Kow used: 7.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0008776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.651E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.31 (KowWin est) Log Kaw used: -8.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6920 Biowin2 (Non-Linear Model) : 0.2977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8862 (months ) Biowin4 (Primary Survey Model) : 3.0431 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6121 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4564 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): 1.64E-007 Pa (1.23E-009 mm Hg) Log Koa (Koawin est ): 15.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.3 Octanol/air (Koa) model: 2.41E+003 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 = 33.1887 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.867 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 : 1.051E+007 Log Koc: 7.021 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 = 4.390 (BCF = 2.454e+004) log Kow used: 7.31 (estimated) Volatilization from Water: Henry LC: 5.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.317E+007 hours (9.652E+005 days) Half-Life from Model Lake : 2.527E+008 hours (1.053E+007 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.16 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 0.0368 7.74 1000 Water 1.35 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 62.4 1.3e+004 0 Persistence Time: 5.27e+003 hr
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