Try beta.chemspider
5-Butyl-8-[(3-methylbutyl)sulfanyl]-1,2,3,4-tetrahydropyrimido[4',5':4,5]thieno[2,3-c]isoquinoline
CCCCc1c2c(c3c4c(c(ncn4)SCCC(C)C)sc3n1)CCCC2
InChI=1S/C22H29N3S2/c1-4-5-10-17-15-8-6-7-9-16(15)18-19-20(27-21(18)25-17)22(24-13-23-19)26-12-11-14(2)3/h13-14H,4-12H2,1-3H3
RGPJFLSSUIMNLB-UHFFFAOYSA-N
CSID:1468520, http://www.chemspider.com/Chemical-Structure.1468520.html (accessed 12:49, Jun 10, 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) = 7.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.74 (Adapted Stein & Brown method) Melting Pt (deg C): 221.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-011 (Modified Grain method) Subcooled liquid VP: 8.66E-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): 3.655e-005 log Kow used: 7.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00081477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.783E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.98 (KowWin est) Log Kaw used: -6.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6752 Biowin2 (Non-Linear Model) : 0.3254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1757 (months ) Biowin4 (Primary Survey Model) : 3.3159 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4814 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1580 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): 1.15E-006 Pa (8.66E-009 mm Hg) Log Koa (Koawin est ): 14.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6 Octanol/air (Koa) model: 220 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5661 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.609 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.672E+006 Log Koc: 6.670 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 = 3.466 (BCF = 2926) log Kow used: 7.98 (estimated) Volatilization from Water: Henry LC: 2.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.502E+005 hours (1.876E+004 days) Half-Life from Model Lake : 4.911E+006 hours (2.046E+005 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0463 7.22 1000 Water 1.34 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 65 1.3e+004 0 Persistence Time: 5.06e+003 hr
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