- Double-bond stereo
1-{(E)-[(5-Nitro-2-furyl)methylene]amino}tetrahydro-2(1H)-pyrimidinone
O=[N+]([O-])c2oc(/C=N/N1C(=O)NCCC1)cc2
InChI=1S/C9H10N4O4/c14-9-10-4-1-5-12(9)11-6-7-2-3-8(17-7)13(15)16/h2-3,6H,1,4-5H2,(H,10,14)/b11-6+
NITMRIAAAKECLS-IZZDOVSWSA-N
CSID:7851090, http://www.chemspider.com/Chemical-Structure.7851090.html (accessed 04:58, Apr 20, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.42 (Adapted Stein & Brown method) Melting Pt (deg C): 169.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-007 (Modified Grain method) Subcooled liquid VP: 5.49E-006 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): 2658 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.087E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -10.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3291 Biowin2 (Non-Linear Model) : 0.0530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5032 (weeks-months) Biowin4 (Primary Survey Model) : 3.3957 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1182 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1042 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): 0.000732 Pa (5.49E-006 mm Hg) Log Koa (Koawin est ): 11.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0041 Octanol/air (Koa) model: 0.0368 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.129 Mackay model : 0.247 Octanol/air (Koa) model: 0.747 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.7820 E-12 cm3/molecule-sec Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1454 Log Koc: 3.162 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: 0.73 (estimated) Volatilization from Water: Henry LC: 8.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+009 hours (4.303E+007 days) Half-Life from Model Lake : 1.127E+010 hours (4.694E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.39e-005 9.59 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight