Try beta.chemspider
5-Butyl-3-(4-methylbenzyl)-3H-pyrrolo[2',3':4,5]pyrimido[1,6-a]benzimidazol-1-yl valerate
CCCCc1nc2c(c(cn2Cc3ccc(cc3)C)OC(=O)CCCC)c4n1c5ccccc5n4
InChI=1S/C29H32N4O2/c1-4-6-12-25-31-28-27(29-30-22-10-8-9-11-23(22)33(25)29)24(35-26(34)13-7-5-2)19-32(28)18-21-16-14-20(3)15-17-21/h8-11,14-17,19H,4-7,12-13,18H2,1-3H3
ULFWFCYGLFHSRI-UHFFFAOYSA-N
CSID:4044503, http://www.chemspider.com/Chemical-Structure.4044503.html (accessed 19:07, May 15, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.10 (Adapted Stein & Brown method) Melting Pt (deg C): 288.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-015 (Modified Grain method) Subcooled liquid VP: 1.61E-012 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): 1.692e-005 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0007396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.924E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -12.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3675 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9515 (months ) Biowin4 (Primary Survey Model) : 3.0995 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0863 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0165 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): 2.15E-010 Pa (1.61E-012 mm Hg) Log Koa (Koawin est ): 19.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+004 Octanol/air (Koa) model: 2.15E+007 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 = 56.6372 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.266 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 : 2.94E+006 Log Koc: 6.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.772E-001 L/mol-sec Kb Half-Life at pH 8: 11.846 days Kb Half-Life at pH 7: 118.463 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.625 (BCF = 4214) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 2.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.123E+010 hours (2.551E+009 days) Half-Life from Model Lake : 6.679E+011 hours (2.783E+010 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0211 4.53 1000 Water 1.29 1.44e+003 1000 Soil 36.2 2.88e+003 1000 Sediment 62.5 1.3e+004 0 Persistence Time: 5.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight