Try beta.chemspider
1-(3,4-Dichlorobenzyl)-1H-indazol-5-amine
c1cc(c(cc1Cn2c3ccc(cc3cn2)N)Cl)Cl
InChI=1S/C14H11Cl2N3/c15-12-3-1-9(5-13(12)16)8-19-14-4-2-11(17)6-10(14)7-18-19/h1-7H,8,17H2
KWJBECXDDYOCBA-UHFFFAOYSA-N
CSID:17364819, http://www.chemspider.com/Chemical-Structure.17364819.html (accessed 07:51, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.25 (Adapted Stein & Brown method) Melting Pt (deg C): 179.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-008 (Modified Grain method) Subcooled liquid VP: 1.6E-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): 6.867 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.6963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.211E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.169 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0099 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0054 (months ) Biowin4 (Primary Survey Model) : 2.9871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3006 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9216 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 12.169 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 0.362 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.9291 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.263E+004 Log Koc: 4.514 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 = 2.274 (BCF = 187.7) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.34E+006 hours (3.475E+005 days) Half-Life from Model Lake : 9.098E+007 hours (3.791E+006 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.000921 1.27 1000 Water 8.8 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.87 1.3e+004 0 Persistence Time: 2.84e+003 hr
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