Try beta.chemspider
4-(4-Bromophenyl)-6-(4-ethylphenyl)-1-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CCc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3C)c4ccc(cc4)Br
InChI=1S/C21H20BrN3O2/c1-3-13-4-10-16(11-5-13)25-12-17-18(20(25)26)19(23-21(27)24(17)2)14-6-8-15(22)9-7-14/h4-11,19H,3,12H2,1-2H3,(H,23,27)
UQPYLDMOGIHUFC-UHFFFAOYSA-N
CSID:4156378, http://www.chemspider.com/Chemical-Structure.4156378.html (accessed 00:29, May 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.40 (Adapted Stein & Brown method) Melting Pt (deg C): 254.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-013 (Modified Grain method) Subcooled liquid VP: 1.39E-010 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): 2.579 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.570E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -14.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6991 Biowin2 (Non-Linear Model) : 0.1893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9920 (months ) Biowin4 (Primary Survey Model) : 3.2161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2419 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8631 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): 1.85E-008 Pa (1.39E-010 mm Hg) Log Koa (Koawin est ): 17.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 162 Octanol/air (Koa) model: 1.66E+005 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 = 53.7680 E-12 cm3/molecule-sec Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.387 Hrs 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.337E+004 Log Koc: 4.523 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 = 1.924 (BCF = 84.02) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 9.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.296E+013 hours (5.399E+011 days) Half-Life from Model Lake : 1.413E+014 hours (5.889E+012 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 4.99e-006 2.09 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight