Try beta.chemspider
1,1'-{[4-Isopropyl-9-(methylsulfanyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-yl]imino}di(2-propanol)
CC(C)c1c2c(c3c4c(c(nc(n4)SC)N(CC(C)O)CC(C)O)sc3n1)CCC2
InChI=1S/C22H30N4O2S2/c1-11(2)17-15-8-6-7-14(15)16-18-19(30-21(16)23-17)20(25-22(24-18)29-5)26(9-12(3)27)10-13(4)28/h11-13,27-28H,6-10H2,1-5H3
YCPXSZSFCPJGAL-UHFFFAOYSA-N
CSID:2727782, http://www.chemspider.com/Chemical-Structure.2727782.html (accessed 00:04, May 5, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.36 (Adapted Stein & Brown method) Melting Pt (deg C): 257.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 5.07E-014 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): 0.01453 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.849 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.986E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -14.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6566 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8386 (months ) Biowin4 (Primary Survey Model) : 2.9499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5145 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4547 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): 6.76E-012 Pa (5.07E-014 mm Hg) Log Koa (Koawin est ): 19.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E+005 Octanol/air (Koa) model: 7.46E+006 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 = 175.5483 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs 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 : 1568 Log Koc: 3.195 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 = 2.186 (BCF = 153.6) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.953E+013 hours (1.647E+012 days) Half-Life from Model Lake : 4.313E+014 hours (1.797E+013 days) Removal In Wastewater Treatment: Total removal: 60.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.11 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 0.00372 1.46 1000 Water 7.87 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 9.57 1.3e+004 0 Persistence Time: 2.94e+003 hr
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