Try beta.chemspider
5-Bromo-2,4-bis[(4-nitrobenzyl)sulfanyl]pyrimidine
c1cc(ccc1CSc2c(cnc(n2)SCc3ccc(cc3)[N+](=O)[O-])Br)[N+](=O)[O-]
InChI=1S/C18H13BrN4O4S2/c19-16-9-20-18(29-11-13-3-7-15(8-4-13)23(26)27)21-17(16)28-10-12-1-5-14(6-2-12)22(24)25/h1-9H,10-11H2
DGIVOOHDWJIQKY-UHFFFAOYSA-N
CSID:207784, http://www.chemspider.com/Chemical-Structure.207784.html (accessed 10:19, Jul 7, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.46 (Adapted Stein & Brown method) Melting Pt (deg C): 258.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-013 (Modified Grain method) Subcooled liquid VP: 8.59E-011 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): 0.00207 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.652E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -11.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2077 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6337 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7657 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.0014 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4656 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-008 Pa (8.59E-011 mm Hg) Log Koa (Koawin est ): 17.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 262 Octanol/air (Koa) model: 4.75E+004 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 = 15.8361 E-12 cm3/molecule-sec Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.105 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 : 6.249E+005 Log Koc: 5.796 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 = 3.981 (BCF = 9572) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 1.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.556E+009 hours (3.565E+008 days) Half-Life from Model Lake : 9.333E+010 hours (3.889E+009 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.00266 16.2 1000 Water 1.12 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 39.8 3.89e+004 0 Persistence Time: 1.3e+004 hr
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