Try beta.chemspider
2-(1,3-Dimethyl-4-nitro-1H-pyrazol-5-yl)-9-(2-methyl-2-butanyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CCC(C)(C)C1CCc2c(sc3c2c4nc(nn4cn3)c5c(c(nn5C)C)[N+](=O)[O-])C1
InChI=1S/C21H25N7O2S/c1-6-21(3,4)12-7-8-13-14(9-12)31-20-15(13)19-23-18(25-27(19)10-22-20)17-16(28(29)30)11(2)24-26(17)5/h10,12H,6-9H2,1-5H3
UUGOQEWZIMNWKM-UHFFFAOYSA-N
CSID:12531596, http://www.chemspider.com/Chemical-Structure.12531596.html (accessed 12:56, May 21, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.11 (Adapted Stein & Brown method) Melting Pt (deg C): 260.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 0.0005143 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0489 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.810E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -12.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2133 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6216 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7462 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6939 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7959 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): 8.16E-009 Pa (6.12E-011 mm Hg) Log Koa (Koawin est ): 18.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 1.21E+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 = 65.6242 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.956 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 : 7.619E+005 Log Koc: 5.882 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 = 3.833 (BCF = 6814) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 3.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.188E+011 hours (1.328E+010 days) Half-Life from Model Lake : 3.478E+012 hours (1.449E+011 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.000108 3.91 1000 Water 1.34 4.32e+003 1000 Soil 62.4 8.64e+003 1000 Sediment 36.2 3.89e+004 0 Persistence Time: 1.26e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight