Try beta.chemspider
- Charge
Diamino-N-[N'-(3-chlorophenyl)carbamimidoyl]methaniminium
c1cc(cc(c1)Cl)/N=C(\N)/[NH+]=C(N)N
InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+1
DIHXJZHAIHGSAW-UHFFFAOYSA-O
CSID:3324918, http://www.chemspider.com/Chemical-Structure.3324918.html (accessed 19:12, 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) = -0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.95 (Adapted Stein & Brown method) Melting Pt (deg C): 115.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 1.192e+005 log Kow used: -0.58 (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 : 6.48E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.439E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (KowWin est) Log Kaw used: -14.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4644 Biowin2 (Non-Linear Model) : 0.1179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5248 (weeks-months) Biowin4 (Primary Survey Model) : 3.3770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1215 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0521 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 13.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 24.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.8635 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5586 Log Koc: 3.747 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: -0.58 (estimated) Volatilization from Water: Henry LC: 6.48E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.314E+013 hours (5.477E+011 days) Half-Life from Model Lake : 1.434E+014 hours (5.975E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.12e-010 4.02 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight