Try beta.chemspider
- Double-bond stereo
7-Phenyl-3-[(E)-phenyldiazenyl]pyrazolo[1,5-a]pyrimidin-2-amine
c1ccc(cc1)c2ccnc3n2nc(c3/N=N/c4ccccc4)N
InChI=1S/C18H14N6/c19-17-16(22-21-14-9-5-2-6-10-14)18-20-12-11-15(24(18)23-17)13-7-3-1-4-8-13/h1-12H,(H2,19,23)/b22-21+
AEWKNCOCDMQJRQ-QURGRASLSA-N
CSID:2096521, http://www.chemspider.com/Chemical-Structure.2096521.html (accessed 09:05, May 10, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.90 (Adapted Stein & Brown method) Melting Pt (deg C): 215.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-010 (Modified Grain method) Subcooled liquid VP: 1.84E-008 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): 2.592 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.713E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -13.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3785 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1132 (months ) Biowin4 (Primary Survey Model) : 3.2428 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3280 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1505 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 17.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 4.42E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.6146 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8996 Log Koc: 3.954 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 = 1.000 (BCF = 10) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 6.81E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524E+012 hours (6.351E+010 days) Half-Life from Model Lake : 1.663E+013 hours (6.929E+011 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 2.26e-007 2.74 1000 Water 8.88 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight