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- Double-bond stereo
2-Chloro-5-{[(2Z)-2-(nitromethylene)-1-imidazolidinyl]methyl}pyrimidine
c1c(cnc(n1)Cl)CN\2CCN/C2=C/[N+](=O)[O-]
InChI=1S/C9H10ClN5O2/c10-9-12-3-7(4-13-9)5-14-2-1-11-8(14)6-15(16)17/h3-4,6,11H,1-2,5H2/b8-6-
OLNLSIYRYORJQX-VURMDHGXSA-N
CSID:2301184, http://www.chemspider.com/Chemical-Structure.2301184.html (accessed 15:16, Apr 26, 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) = -1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.67 (Adapted Stein & Brown method) Melting Pt (deg C): 157.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-007 (Modified Grain method) Subcooled liquid VP: 2.18E-005 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): 7.524e+005 log Kow used: -1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.270E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.07 (KowWin est) Log Kaw used: -11.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.083 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3920 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1972 (months ) Biowin4 (Primary Survey Model) : 3.0688 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0875 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9755 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): 0.00291 Pa (2.18E-005 mm Hg) Log Koa (Koawin est ): 10.083 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.00297 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0359 Mackay model : 0.0763 Octanol/air (Koa) model: 0.192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.9154 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.813 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec Half-Life = 65.486 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.2 Log Koc: 2.738 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 = 0.500 (BCF = 3.162) log Kow used: -1.07 (estimated) Volatilization from Water: Henry LC: 1.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.443E+009 hours (2.268E+008 days) Half-Life from Model Lake : 5.938E+010 hours (2.474E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.1e-006 1.62 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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