Try beta.chemspider
6-Chloro-N-ethyl-N'-isopropyl-N-nitroso-1,3,5-triazine-2,4-diamine
CCN(c1nc(nc(n1)Cl)NC(C)C)N=O
InChI=1S/C8H13ClN6O/c1-4-15(14-16)8-12-6(9)11-7(13-8)10-5(2)3/h5H,4H2,1-3H3,(H,10,11,12,13)
WQSMQGITEZLGKF-UHFFFAOYSA-N
CSID:97178, http://www.chemspider.com/Chemical-Structure.97178.html (accessed 14:54, 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.70 (Adapted Stein & Brown method) Melting Pt (deg C): 156.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-006 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 128.3 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.702 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.546E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -6.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3001 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6859 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1820 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2551 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3008 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): 0.0066 Pa (4.95E-005 mm Hg) Log Koa (Koawin est ): 9.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000455 Octanol/air (Koa) model: 0.00057 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0162 Mackay model : 0.0351 Octanol/air (Koa) model: 0.0436 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.2676 E-12 cm3/molecule-sec Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 736 Log Koc: 2.867 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 = 1.049 (BCF = 11.21) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 5.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+005 hours (7395 days) Half-Life from Model Lake : 1.936E+006 hours (8.068E+004 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.0121 9.42 1000 Water 9.96 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 0.134 3.89e+004 0 Persistence Time: 5.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight